1-[5-[4-[[4-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione

C40H47F2N9O4 — CID 170727852

IUPAC1-[5-[4-[[4-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione
SMILESCOc1ccc(C(=O)N2CCC(CN3CCN(c4ncc([C@@H]5c6[nH]c7ccccc7c6C[C@@H](C)N5CC(F)F)cn4)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C40H47F2N9O4/c1-25-19-30-29-5-3-4-6-31(29)45-36(30)37(51(25)24-34(41)42)28-21-43-39(44-22-28)49-17-15-47(16-18-49)23-26-9-12-48(13-10-26)38(53)27-7-8-33(55-2)32(20-27)50-14-11-35(52)46-40(50)54/h3-8,20-22,25-26,34,37,45H,9-19,23-24H2,1-2H3,(H,46,52,54)/t25-,37-/m1/s1
InChIKeyOMPNJRGJQFFFIQ-TWEZTRHFSA-N
MW755.87 g/mol
LogP4.69
Rot. Bonds9

About 1-[5-[4-[[4-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione

1-[5-[4-[[4-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione (PubChem CID 170727852) has the molecular formula C40H47F2N9O4 and a molecular weight of 755.87 g/mol. Its IUPAC name is 1-[5-[4-[[4-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[5-[4-[[4-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione
PubChem CID170727852
Molecular FormulaC40H47F2N9O4
Molecular Weight755.87 g/mol
Exact Mass755.37
IUPAC Name1-[5-[4-[[4-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione
SMILESCOc1ccc(C(=O)N2CCC(CN3CCN(c4ncc([C@@H]5c6[nH]c7ccccc7c6C[C@@H](C)N5CC(F)F)cn4)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C40H47F2N9O4/c1-25-19-30-29-5-3-4-6-31(29)45-36(30)37(51(25)24-34(41)42)28-21-43-39(44-22-28)49-17-15-47(16-18-49)23-26-9-12-48(13-10-26)38(53)27-7-8-33(55-2)32(20-27)50-14-11-35(52)46-40(50)54/h3-8,20-22,25-26,34,37,45H,9-19,23-24H2,1-2H3,(H,46,52,54)/t25-,37-/m1/s1
InChIKeyOMPNJRGJQFFFIQ-TWEZTRHFSA-N
XLogP4.69
TPSA130.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.87
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1-[5-[4-[[4-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[[4-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[5-[4-[[4-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione (CID 170727852) is 1-[5-[4-[[4-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[5-[4-[[4-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[5-[4-[[4-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione is COc1ccc(C(=O)N2CCC(CN3CCN(c4ncc([C@@H]5c6[nH]c7ccccc7c6C[C@@H](C)N5CC(F)F)cn4)CC3)CC2)cc1N1CCC(=O)NC1=O.
What is the InChIKey of 1-[5-[4-[[4-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?
The InChIKey is OMPNJRGJQFFFIQ-TWEZTRHFSA-N. The full InChI is InChI=1S/C40H47F2N9O4/c1-25-19-30-29-5-3-4-6-31(29)45-36(30)37(51(25)24-34(41)42)28-21-43-39(44-22-28)49-17-15-47(16-18-49)23-26-9-12-48(13-10-26)38(53)27-7-8-33(55-2)32(20-27)50-14-11-35(52)46-40(50)54/h3-8,20-22,25-26,34,37,45H,9-19,23-24H2,1-2H3,(H,46,52,54)/t25-,37-/m1/s1.
What are the key properties of 1-[5-[4-[[4-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?
1-[5-[4-[[4-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione has a molecular weight of 755.87 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[[4-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 170727852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).