4-[3-[[(2S)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-13-(2,2-difluoroethyl)-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine

C27H30F7N7O2 — CID 176974839

IUPAC4-[3-[[(2S)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-13-(2,2-difluoroethyl)-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCCN1CC(F)C[C@@]1(CC)COc1nc2c3c(nc(-c4cc(N)nc(C)c4C(F)(F)F)c(F)c3n1)OCCN2CC(F)F
InChIInChI=1S/C27H30F7N7O2/c1-4-26(9-14(28)10-41(26)5-2)12-43-25-38-22-18-23(39-25)40(11-16(29)30)6-7-42-24(18)37-21(20(22)31)15-8-17(35)36-13(3)19(15)27(32,33)34/h8,14,16H,4-7,9-12H2,1-3H3,(H2,35,36)/t14?,26-/m0/s1
InChIKeySGAMACNZGZSXOK-HIUWYNOCSA-N
MW617.57 g/mol
LogP5.19
Rot. Bonds8

About 4-[3-[[(2S)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-13-(2,2-difluoroethyl)-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine

4-[3-[[(2S)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-13-(2,2-difluoroethyl)-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 176974839) has the molecular formula C27H30F7N7O2 and a molecular weight of 617.57 g/mol. Its IUPAC name is 4-[3-[[(2S)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-13-(2,2-difluoroethyl)-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[3-[[(2S)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-13-(2,2-difluoroethyl)-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID176974839
Molecular FormulaC27H30F7N7O2
Molecular Weight617.57 g/mol
Exact Mass617.23
IUPAC Name4-[3-[[(2S)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-13-(2,2-difluoroethyl)-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCCN1CC(F)C[C@@]1(CC)COc1nc2c3c(nc(-c4cc(N)nc(C)c4C(F)(F)F)c(F)c3n1)OCCN2CC(F)F
InChIInChI=1S/C27H30F7N7O2/c1-4-26(9-14(28)10-41(26)5-2)12-43-25-38-22-18-23(39-25)40(11-16(29)30)6-7-42-24(18)37-21(20(22)31)15-8-17(35)36-13(3)19(15)27(32,33)34/h8,14,16H,4-7,9-12H2,1-3H3,(H2,35,36)/t14?,26-/m0/s1
InChIKeySGAMACNZGZSXOK-HIUWYNOCSA-N
XLogP5.19
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.57
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[3-[[(2S)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-13-(2,2-difluoroethyl)-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine with MolForge

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Related Compounds

4-[(12S)-13-(2,2-difluoroethyl)-12-ethyl-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 176974489
4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 175626269
4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 176974614
N-[(E)-1-[13-(2,2-difluoroethyl)-3-[[(2S,4R)-2-ethyl-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluorobut-1-enyl]ethanimine
CID 176974388
4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 170422820
3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrazin-2-amine
CID 175626005
4-[(4R,7S,8S)-4-ethyl-13-fluoro-16-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 174178520
5-[1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-1,3-thiazol-4-amine
CID 171756688
4-[(4R,7S,8S,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 171034606
4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 174178562
4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 170422846
4-[(4R,7S,8S,9S)-17-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 170677325

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2S)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-13-(2,2-difluoroethyl)-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 4-[3-[[(2S)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-13-(2,2-difluoroethyl)-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 176974839) is 4-[3-[[(2S)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-13-(2,2-difluoroethyl)-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 4-[3-[[(2S)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-13-(2,2-difluoroethyl)-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 4-[3-[[(2S)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-13-(2,2-difluoroethyl)-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine is CCN1CC(F)C[C@@]1(CC)COc1nc2c3c(nc(-c4cc(N)nc(C)c4C(F)(F)F)c(F)c3n1)OCCN2CC(F)F.
What is the InChIKey of 4-[3-[[(2S)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-13-(2,2-difluoroethyl)-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is SGAMACNZGZSXOK-HIUWYNOCSA-N. The full InChI is InChI=1S/C27H30F7N7O2/c1-4-26(9-14(28)10-41(26)5-2)12-43-25-38-22-18-23(39-25)40(11-16(29)30)6-7-42-24(18)37-21(20(22)31)15-8-17(35)36-13(3)19(15)27(32,33)34/h8,14,16H,4-7,9-12H2,1-3H3,(H2,35,36)/t14?,26-/m0/s1.
What are the key properties of 4-[3-[[(2S)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-13-(2,2-difluoroethyl)-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?
4-[3-[[(2S)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-13-(2,2-difluoroethyl)-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 617.57 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2S)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-13-(2,2-difluoroethyl)-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 176974839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).