3-[(1R,3R)-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]-2,2-difluoropropan-1-ol

C28H32F5N3O2 — CID 164609160

IUPAC3-[(1R,3R)-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]-2,2-difluoropropan-1-ol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(O[C@H]3CCN(CCCF)C3)cc2F)N1CC(F)(F)CO
InChIInChI=1S/C28H32F5N3O2/c1-17-11-21-20-5-2-3-6-24(20)34-26(21)27(36(17)15-28(32,33)16-37)25-22(30)12-19(13-23(25)31)38-18-7-10-35(14-18)9-4-8-29/h2-3,5-6,12-13,17-18,27,34,37H,4,7-11,14-16H2,1H3/t17-,18+,27-/m1/s1
InChIKeyMYPDGDGBPYLRFG-DLEQGYHRSA-N
MW537.57 g/mol
LogP5.22
Rot. Bonds9

About 3-[(1R,3R)-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]-2,2-difluoropropan-1-ol

3-[(1R,3R)-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]-2,2-difluoropropan-1-ol (PubChem CID 164609160) has the molecular formula C28H32F5N3O2 and a molecular weight of 537.57 g/mol. Its IUPAC name is 3-[(1R,3R)-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]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(1R,3R)-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]-2,2-difluoropropan-1-ol
PubChem CID164609160
Molecular FormulaC28H32F5N3O2
Molecular Weight537.57 g/mol
Exact Mass537.24
IUPAC Name3-[(1R,3R)-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]-2,2-difluoropropan-1-ol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(O[C@H]3CCN(CCCF)C3)cc2F)N1CC(F)(F)CO
InChIInChI=1S/C28H32F5N3O2/c1-17-11-21-20-5-2-3-6-24(20)34-26(21)27(36(17)15-28(32,33)16-37)25-22(30)12-19(13-23(25)31)38-18-7-10-35(14-18)9-4-8-29/h2-3,5-6,12-13,17-18,27,34,37H,4,7-11,14-16H2,1H3/t17-,18+,27-/m1/s1
InChIKeyMYPDGDGBPYLRFG-DLEQGYHRSA-N
XLogP5.22
TPSA51.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.57
LogP ≤ 55.22
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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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-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]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(1R,3R)-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]-2,2-difluoropropan-1-ol (CID 164609160) is 3-[(1R,3R)-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]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(1R,3R)-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]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(1R,3R)-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]-2,2-difluoropropan-1-ol is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(O[C@H]3CCN(CCCF)C3)cc2F)N1CC(F)(F)CO.
What is the InChIKey of 3-[(1R,3R)-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]-2,2-difluoropropan-1-ol?
The InChIKey is MYPDGDGBPYLRFG-DLEQGYHRSA-N. The full InChI is InChI=1S/C28H32F5N3O2/c1-17-11-21-20-5-2-3-6-24(20)34-26(21)27(36(17)15-28(32,33)16-37)25-22(30)12-19(13-23(25)31)38-18-7-10-35(14-18)9-4-8-29/h2-3,5-6,12-13,17-18,27,34,37H,4,7-11,14-16H2,1H3/t17-,18+,27-/m1/s1.
What are the key properties of 3-[(1R,3R)-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]-2,2-difluoropropan-1-ol?
3-[(1R,3R)-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]-2,2-difluoropropan-1-ol has a molecular weight of 537.57 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R)-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]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 164609160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).