2-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one

C97H125ClF4N16O8 — CID 158344824

IUPAC2-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NCC(C(=O)N1CCN(c2ccnc3c2[C@H](C)OC3)CC1)c1ccc(Cl)c(F)c1.CC(C)NCC(C(=O)N1CCN(c2ccnc3c2[C@H](C)OC3)CC1)c1ccc(F)c(F)c1.CC(C)NCC(C(=O)N1CCN(c2ccnc3c2[C@H](C)OC3)CC1)c1ccc(F)cc1.Cc1ccc(C(CNC(C)C)C(=O)N2CCN(c3ccnc4c3[C@H](C)OC4)CC2)cc1
InChIInChI=1S/C25H34N4O2.C24H30ClFN4O2.C24H30F2N4O2.C24H31FN4O2/c1-17(2)27-15-21(20-7-5-18(3)6-8-20)25(30)29-13-11-28(12-14-29)23-9-10-26-22-16-31-19(4)24(22)23;2*1-15(2)28-13-18(17-4-5-19(25)20(26)12-17)24(31)30-10-8-29(9-11-30)22-6-7-27-21-14-32-16(3)23(21)22;1-16(2)27-14-20(18-4-6-19(25)7-5-18)24(30)29-12-10-28(11-13-29)22-8-9-26-21-15-31-17(3)23(21)22/h5-10,17,19,21,27H,11-16H2,1-4H3;2*4-7,12,15-16,18,28H,8-11,13-14H2,1-3H3;4-9,16-17,20,27H,10-15H2,1-3H3/t19-,21?;2*16-,18?;17-,20?/m0000/s1
InChIKeyGRPGIOJXEAKLBM-YZWPNFFWSA-N
MW1754.62 g/mol
LogP13.93
Rot. Bonds24

About 2-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one

2-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one (PubChem CID 158344824) has the molecular formula C97H125ClF4N16O8 and a molecular weight of 1754.62 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one
PubChem CID158344824
Molecular FormulaC97H125ClF4N16O8
Molecular Weight1754.62 g/mol
Exact Mass1752.95
IUPAC Name2-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NCC(C(=O)N1CCN(c2ccnc3c2[C@H](C)OC3)CC1)c1ccc(Cl)c(F)c1.CC(C)NCC(C(=O)N1CCN(c2ccnc3c2[C@H](C)OC3)CC1)c1ccc(F)c(F)c1.CC(C)NCC(C(=O)N1CCN(c2ccnc3c2[C@H](C)OC3)CC1)c1ccc(F)cc1.Cc1ccc(C(CNC(C)C)C(=O)N2CCN(c3ccnc4c3[C@H](C)OC4)CC2)cc1
InChIInChI=1S/C25H34N4O2.C24H30ClFN4O2.C24H30F2N4O2.C24H31FN4O2/c1-17(2)27-15-21(20-7-5-18(3)6-8-20)25(30)29-13-11-28(12-14-29)23-9-10-26-22-16-31-19(4)24(22)23;2*1-15(2)28-13-18(17-4-5-19(25)20(26)12-17)24(31)30-10-8-29(9-11-30)22-6-7-27-21-14-32-16(3)23(21)22;1-16(2)27-14-20(18-4-6-19(25)7-5-18)24(30)29-12-10-28(11-13-29)22-8-9-26-21-15-31-17(3)23(21)22/h5-10,17,19,21,27H,11-16H2,1-4H3;2*4-7,12,15-16,18,28H,8-11,13-14H2,1-3H3;4-9,16-17,20,27H,10-15H2,1-3H3/t19-,21?;2*16-,18?;17-,20?/m0000/s1
InChIKeyGRPGIOJXEAKLBM-YZWPNFFWSA-N
XLogP13.93
TPSA230.80 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001754.62
LogP ≤ 513.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 2-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one (CID 158344824) is 2-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one is CC(C)NCC(C(=O)N1CCN(c2ccnc3c2[C@H](C)OC3)CC1)c1ccc(Cl)c(F)c1.CC(C)NCC(C(=O)N1CCN(c2ccnc3c2[C@H](C)OC3)CC1)c1ccc(F)c(F)c1.CC(C)NCC(C(=O)N1CCN(c2ccnc3c2[C@H](C)OC3)CC1)c1ccc(F)cc1.Cc1ccc(C(CNC(C)C)C(=O)N2CCN(c3ccnc4c3[C@H](C)OC4)CC2)cc1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one?
The InChIKey is GRPGIOJXEAKLBM-YZWPNFFWSA-N. The full InChI is InChI=1S/C25H34N4O2.C24H30ClFN4O2.C24H30F2N4O2.C24H31FN4O2/c1-17(2)27-15-21(20-7-5-18(3)6-8-20)25(30)29-13-11-28(12-14-29)23-9-10-26-22-16-31-19(4)24(22)23;2*1-15(2)28-13-18(17-4-5-19(25)20(26)12-17)24(31)30-10-8-29(9-11-30)22-6-7-27-21-14-32-16(3)23(21)22;1-16(2)27-14-20(18-4-6-19(25)7-5-18)24(30)29-12-10-28(11-13-29)22-8-9-26-21-15-31-17(3)23(21)22/h5-10,17,19,21,27H,11-16H2,1-4H3;2*4-7,12,15-16,18,28H,8-11,13-14H2,1-3H3;4-9,16-17,20,27H,10-15H2,1-3H3/t19-,21?;2*16-,18?;17-,20?/m0000/s1.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one?
2-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one has a molecular weight of 1754.62 g/mol, XLogP of 13.93, 24 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 158344824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).