6-[(1S,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine

C26H30F5N5 — CID 166473174

IUPAC6-[(1S,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine
SMILESC[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@@H](c2ccc(N[C@H]3CCN(CCCF)C3)cn2)N1CC(F)(F)F
InChIInChI=1S/C26H30F5N5/c1-16-11-21-20-12-17(28)3-5-22(20)34-24(21)25(36(16)15-26(29,30)31)23-6-4-18(13-32-23)33-19-7-10-35(14-19)9-2-8-27/h3-6,12-13,16,19,25,33-34H,2,7-11,14-15H2,1H3/t16-,19+,25-/m1/s1
InChIKeyPJBFENRSHRYDDD-IYJATWDHSA-N
MW507.55 g/mol
LogP5.45
Rot. Bonds7

About 6-[(1S,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine

6-[(1S,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine (PubChem CID 166473174) has the molecular formula C26H30F5N5 and a molecular weight of 507.55 g/mol. Its IUPAC name is 6-[(1S,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine.

Molecular Properties

Compound Name6-[(1S,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine
PubChem CID166473174
Molecular FormulaC26H30F5N5
Molecular Weight507.55 g/mol
Exact Mass507.24
IUPAC Name6-[(1S,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine
SMILESC[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@@H](c2ccc(N[C@H]3CCN(CCCF)C3)cn2)N1CC(F)(F)F
InChIInChI=1S/C26H30F5N5/c1-16-11-21-20-12-17(28)3-5-22(20)34-24(21)25(36(16)15-26(29,30)31)23-6-4-18(13-32-23)33-19-7-10-35(14-19)9-2-8-27/h3-6,12-13,16,19,25,33-34H,2,7-11,14-15H2,1H3/t16-,19+,25-/m1/s1
InChIKeyPJBFENRSHRYDDD-IYJATWDHSA-N
XLogP5.45
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(1S,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine?
The IUPAC name of 6-[(1S,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine (CID 166473174) is 6-[(1S,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine.
What is the SMILES notation for 6-[(1S,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine?
The canonical SMILES for 6-[(1S,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine is C[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@@H](c2ccc(N[C@H]3CCN(CCCF)C3)cn2)N1CC(F)(F)F.
What is the InChIKey of 6-[(1S,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine?
The InChIKey is PJBFENRSHRYDDD-IYJATWDHSA-N. The full InChI is InChI=1S/C26H30F5N5/c1-16-11-21-20-12-17(28)3-5-22(20)34-24(21)25(36(16)15-26(29,30)31)23-6-4-18(13-32-23)33-19-7-10-35(14-19)9-2-8-27/h3-6,12-13,16,19,25,33-34H,2,7-11,14-15H2,1H3/t16-,19+,25-/m1/s1.
What are the key properties of 6-[(1S,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine?
6-[(1S,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine has a molecular weight of 507.55 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine is sourced from PubChem (CID 166473174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).