3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(2S)-4,4-difluoro-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-13-yl]ethyl]pyridin-2-amine

C30H29F7N8O2 — CID 171756649

IUPAC3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(2S)-4,4-difluoro-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-13-yl]ethyl]pyridin-2-amine
SMILESCc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@@H]5CC(F)(F)CN5C)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F
InChIInChI=1S/C30H29F7N8O2/c1-13-20(30(35,36)37)17(9-18(38)21(13)31)23-22(32)24-19-26(43-28(42-24)47-11-15-10-29(33,34)12-44(15)3)45(7-8-46-27(19)41-23)14(2)16-5-4-6-40-25(16)39/h4-6,9,14-15H,7-8,10-12,38H2,1-3H3,(H2,39,40)/t14-,15+/m1/s1
InChIKeyQPLUOGZIMQJZOW-CABCVRRESA-N
MW666.60 g/mol
LogP5.53
Rot. Bonds6

About 3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(2S)-4,4-difluoro-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-13-yl]ethyl]pyridin-2-amine

3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(2S)-4,4-difluoro-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-13-yl]ethyl]pyridin-2-amine (PubChem CID 171756649) has the molecular formula C30H29F7N8O2 and a molecular weight of 666.60 g/mol. Its IUPAC name is 3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(2S)-4,4-difluoro-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-13-yl]ethyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(2S)-4,4-difluoro-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-13-yl]ethyl]pyridin-2-amine
PubChem CID171756649
Molecular FormulaC30H29F7N8O2
Molecular Weight666.60 g/mol
Exact Mass666.23
IUPAC Name3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(2S)-4,4-difluoro-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-13-yl]ethyl]pyridin-2-amine
SMILESCc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@@H]5CC(F)(F)CN5C)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F
InChIInChI=1S/C30H29F7N8O2/c1-13-20(30(35,36)37)17(9-18(38)21(13)31)23-22(32)24-19-26(43-28(42-24)47-11-15-10-29(33,34)12-44(15)3)45(7-8-46-27(19)41-23)14(2)16-5-4-6-40-25(16)39/h4-6,9,14-15H,7-8,10-12,38H2,1-3H3,(H2,39,40)/t14-,15+/m1/s1
InChIKeyQPLUOGZIMQJZOW-CABCVRRESA-N
XLogP5.53
TPSA128.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.60
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(2S)-4,4-difluoro-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-13-yl]ethyl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(2S)-4,4-difluoro-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-13-yl]ethyl]pyridin-2-amine?
The IUPAC name of 3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(2S)-4,4-difluoro-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-13-yl]ethyl]pyridin-2-amine (CID 171756649) is 3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(2S)-4,4-difluoro-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-13-yl]ethyl]pyridin-2-amine.
What is the SMILES notation for 3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(2S)-4,4-difluoro-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-13-yl]ethyl]pyridin-2-amine?
The canonical SMILES for 3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(2S)-4,4-difluoro-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-13-yl]ethyl]pyridin-2-amine is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@@H]5CC(F)(F)CN5C)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F.
What is the InChIKey of 3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(2S)-4,4-difluoro-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-13-yl]ethyl]pyridin-2-amine?
The InChIKey is QPLUOGZIMQJZOW-CABCVRRESA-N. The full InChI is InChI=1S/C30H29F7N8O2/c1-13-20(30(35,36)37)17(9-18(38)21(13)31)23-22(32)24-19-26(43-28(42-24)47-11-15-10-29(33,34)12-44(15)3)45(7-8-46-27(19)41-23)14(2)16-5-4-6-40-25(16)39/h4-6,9,14-15H,7-8,10-12,38H2,1-3H3,(H2,39,40)/t14-,15+/m1/s1.
What are the key properties of 3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(2S)-4,4-difluoro-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-13-yl]ethyl]pyridin-2-amine?
3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(2S)-4,4-difluoro-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-13-yl]ethyl]pyridin-2-amine has a molecular weight of 666.60 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(2S)-4,4-difluoro-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-13-yl]ethyl]pyridin-2-amine is sourced from PubChem (CID 171756649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).