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

C31H41F3N4O2S3 — CID 165110896

IUPAC3-[(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
SMILESC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2c(F)cc(O[C@H]3CCN(CCCF)C3)cc2F)N1C12CC(C(N)=O)(C1)C2.S.S.S
InChIInChI=1S/C31H35F3N4O2.3H2S/c1-18-11-22-21-5-2-3-6-25(21)36-27(22)28(38(18)31-15-30(16-31,17-31)29(35)39)26-23(33)12-20(13-24(26)34)40-19-7-10-37(14-19)9-4-8-32;;;/h2-3,5-6,12-13,18-19,28,36H,4,7-11,14-17H2,1H3,(H2,35,39);3*1H2/t18-,19-,28-,30?,31?;;;/m0.../s1
InChIKeyZXSAPCUJPUIBOV-GAZNQZAGSA-N
MW654.89 g/mol
LogP5.34
Rot. Bonds8

About 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

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 (PubChem CID 165110896) has the molecular formula C31H41F3N4O2S3 and a molecular weight of 654.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID165110896
Molecular FormulaC31H41F3N4O2S3
Molecular Weight654.89 g/mol
Exact Mass654.23
IUPAC Name3-[(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
SMILESC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2c(F)cc(O[C@H]3CCN(CCCF)C3)cc2F)N1C12CC(C(N)=O)(C1)C2.S.S.S
InChIInChI=1S/C31H35F3N4O2.3H2S/c1-18-11-22-21-5-2-3-6-25(21)36-27(22)28(38(18)31-15-30(16-31,17-31)29(35)39)26-23(33)12-20(13-24(26)34)40-19-7-10-37(14-19)9-4-8-32;;;/h2-3,5-6,12-13,18-19,28,36H,4,7-11,14-17H2,1H3,(H2,35,39);3*1H2/t18-,19-,28-,30?,31?;;;/m0.../s1
InChIKeyZXSAPCUJPUIBOV-GAZNQZAGSA-N
XLogP5.34
TPSA74.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.89
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
(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
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
[3-[(1R,3R)-1-[2,6-difluoro-4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol
CID 164561431
(1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410862
3-[(1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
CID 121410816
(1R)-1-[3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanol
CID 164561488
(1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410651
(1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-1-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167141474
3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile
CID 164561318
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2c(F)cc(O[C@H]3CCN(CCCF)C3)cc2F)N1C12CC(C(N)=O)(C1)C2.S.S.S.
What is the InChIKey of 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?
The InChIKey is ZXSAPCUJPUIBOV-GAZNQZAGSA-N. The full InChI is InChI=1S/C31H35F3N4O2.3H2S/c1-18-11-22-21-5-2-3-6-25(21)36-27(22)28(38(18)31-15-30(16-31,17-31)29(35)39)26-23(33)12-20(13-24(26)34)40-19-7-10-37(14-19)9-4-8-32;;;/h2-3,5-6,12-13,18-19,28,36H,4,7-11,14-17H2,1H3,(H2,35,39);3*1H2/t18-,19-,28-,30?,31?;;;/m0.../s1.
What are the key properties of 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?
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 has a molecular weight of 654.89 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165110896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).