(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine

C31H35F3N2O — CID 164982259

IUPAC(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
SMILESC[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(O[C@@H]3CCN(CCCF)C3)cc2F)N1C12CC(C1)C2
InChIInChI=1S/C31H35F3N2O/c1-19-11-25-24-6-3-2-5-21(24)12-26(25)30(36(19)31-15-20(16-31)17-31)29-27(33)13-23(14-28(29)34)37-22-7-10-35(18-22)9-4-8-32/h2-3,5-6,13-14,19-20,22,30H,4,7-12,15-18H2,1H3/t19-,20?,22-,30+,31?/m1/s1
InChIKeyFQVHOSAEJZYXCO-CKSNFRIQSA-N
MW508.63 g/mol
LogP6.48
Rot. Bonds7

About (1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine

(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine (PubChem CID 164982259) has the molecular formula C31H35F3N2O and a molecular weight of 508.63 g/mol. Its IUPAC name is (1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine.

Molecular Properties

Compound Name(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
PubChem CID164982259
Molecular FormulaC31H35F3N2O
Molecular Weight508.63 g/mol
Exact Mass508.27
IUPAC Name(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
SMILESC[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(O[C@@H]3CCN(CCCF)C3)cc2F)N1C12CC(C1)C2
InChIInChI=1S/C31H35F3N2O/c1-19-11-25-24-6-3-2-5-21(24)12-26(25)30(36(19)31-15-20(16-31)17-31)29-27(33)13-23(14-28(29)34)37-22-7-10-35(18-22)9-4-8-32/h2-3,5-6,13-14,19-20,22,30H,4,7-12,15-18H2,1H3/t19-,20?,22-,30+,31?/m1/s1
InChIKeyFQVHOSAEJZYXCO-CKSNFRIQSA-N
XLogP6.48
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine with MolForge

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Related Compounds

3-[(1R,3S)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
CID 167542546
5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-2-amine
CID 167639312
(1S)-1-[3-[(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanol
CID 167550848
3-[(1S,3S)-1-[2,6-difluoro-4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]bicyclo[1.1.1]pentane-1-carboxamide;sulfane
CID 165110896
3-[(1R,3R)-1-[4-[(3R)-1-butylpyrrolidin-3-yl]oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile
CID 164775231
4-[(1R,3R)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pent-4-enenitrile
CID 167072701
(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;(1S,3R)-1-[2,6-difluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
CID 160578907
2-[3-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]azetidin-1-yl]ethanol;N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]azetidin-3-amine;2-iodoethanol;hydrochloride
CID 167551853
1-[6-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-pyridinyl]-N-(3-fluoropropyl)azetidin-3-amine
CID 165006297
(3R,14R)-16-fluoro-18-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaene-22-carbonitrile
CID 167072895
2-[3-[[5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]amino]azetidin-1-yl]ethanol
CID 164997557
3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine
CID 134521046

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
The IUPAC name of (1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine (CID 164982259) is (1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine.
What is the SMILES notation for (1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
The canonical SMILES for (1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine is C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(O[C@@H]3CCN(CCCF)C3)cc2F)N1C12CC(C1)C2.
What is the InChIKey of (1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
The InChIKey is FQVHOSAEJZYXCO-CKSNFRIQSA-N. The full InChI is InChI=1S/C31H35F3N2O/c1-19-11-25-24-6-3-2-5-21(24)12-26(25)30(36(19)31-15-20(16-31)17-31)29-27(33)13-23(14-28(29)34)37-22-7-10-35(18-22)9-4-8-32/h2-3,5-6,13-14,19-20,22,30H,4,7-12,15-18H2,1H3/t19-,20?,22-,30+,31?/m1/s1.
What are the key properties of (1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine has a molecular weight of 508.63 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine is sourced from PubChem (CID 164982259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).