(3S,4S)-N-[3-(difluoromethoxy)-4-[(3R)-8-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine

C28H30F8N4O — CID 171059590

IUPAC(3S,4S)-N-[3-(difluoromethoxy)-4-[(3R)-8-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine
SMILESC[C@@H]1Cc2c([nH]c3c(F)cccc23)C(c2ccc(N[C@H]3CN(CCCF)C[C@@H]3F)cc2OC(F)F)N1CC(F)(F)F
InChIInChI=1S/C28H30F8N4O/c1-15-10-19-17-4-2-5-20(30)24(17)38-25(19)26(40(15)14-28(34,35)36)18-7-6-16(11-23(18)41-27(32)33)37-22-13-39(9-3-8-29)12-21(22)31/h2,4-7,11,15,21-22,26-27,37-38H,3,8-10,12-14H2,1H3/t15-,21+,22+,26?/m1/s1
InChIKeyNIEHZSDQCMUIQA-CVHJHWMRSA-N
MW590.56 g/mol
LogP6.60
Rot. Bonds9

About (3S,4S)-N-[3-(difluoromethoxy)-4-[(3R)-8-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine

(3S,4S)-N-[3-(difluoromethoxy)-4-[(3R)-8-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine (PubChem CID 171059590) has the molecular formula C28H30F8N4O and a molecular weight of 590.56 g/mol. Its IUPAC name is (3S,4S)-N-[3-(difluoromethoxy)-4-[(3R)-8-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4S)-N-[3-(difluoromethoxy)-4-[(3R)-8-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine
PubChem CID171059590
Molecular FormulaC28H30F8N4O
Molecular Weight590.56 g/mol
Exact Mass590.23
IUPAC Name(3S,4S)-N-[3-(difluoromethoxy)-4-[(3R)-8-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine
SMILESC[C@@H]1Cc2c([nH]c3c(F)cccc23)C(c2ccc(N[C@H]3CN(CCCF)C[C@@H]3F)cc2OC(F)F)N1CC(F)(F)F
InChIInChI=1S/C28H30F8N4O/c1-15-10-19-17-4-2-5-20(30)24(17)38-25(19)26(40(15)14-28(34,35)36)18-7-6-16(11-23(18)41-27(32)33)37-22-13-39(9-3-8-29)12-21(22)31/h2,4-7,11,15,21-22,26-27,37-38H,3,8-10,12-14H2,1H3/t15-,21+,22+,26?/m1/s1
InChIKeyNIEHZSDQCMUIQA-CVHJHWMRSA-N
XLogP6.60
TPSA43.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.56
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4S)-N-[3-(difluoromethoxy)-4-[(3R)-8-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine with MolForge

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Related Compounds

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5-Methoxy-4,9-dihydro-3H-beta-carboline
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(1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410656
CID 121410669
CID 121410669

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[3-(difluoromethoxy)-4-[(3R)-8-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine?
The IUPAC name of (3S,4S)-N-[3-(difluoromethoxy)-4-[(3R)-8-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine (CID 171059590) is (3S,4S)-N-[3-(difluoromethoxy)-4-[(3R)-8-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,4S)-N-[3-(difluoromethoxy)-4-[(3R)-8-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine?
The canonical SMILES for (3S,4S)-N-[3-(difluoromethoxy)-4-[(3R)-8-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine is C[C@@H]1Cc2c([nH]c3c(F)cccc23)C(c2ccc(N[C@H]3CN(CCCF)C[C@@H]3F)cc2OC(F)F)N1CC(F)(F)F.
What is the InChIKey of (3S,4S)-N-[3-(difluoromethoxy)-4-[(3R)-8-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine?
The InChIKey is NIEHZSDQCMUIQA-CVHJHWMRSA-N. The full InChI is InChI=1S/C28H30F8N4O/c1-15-10-19-17-4-2-5-20(30)24(17)38-25(19)26(40(15)14-28(34,35)36)18-7-6-16(11-23(18)41-27(32)33)37-22-13-39(9-3-8-29)12-21(22)31/h2,4-7,11,15,21-22,26-27,37-38H,3,8-10,12-14H2,1H3/t15-,21+,22+,26?/m1/s1.
What are the key properties of (3S,4S)-N-[3-(difluoromethoxy)-4-[(3R)-8-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine?
(3S,4S)-N-[3-(difluoromethoxy)-4-[(3R)-8-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine has a molecular weight of 590.56 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[3-(difluoromethoxy)-4-[(3R)-8-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-fluoro-1-(3-fluoropropyl)pyrrolidin-3-amine is sourced from PubChem (CID 171059590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).