6-[(1S,3R)-3,6-dimethyl-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

C27H33F4N5 — CID 166473173

IUPAC6-[(1S,3R)-3,6-dimethyl-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
SMILESCc1ccc2[nH]c3c(c2c1)C[C@@H](C)N(CC(F)(F)F)[C@@H]3c1ccc(N[C@H]2CCN(CCCF)C2)cn1
InChIInChI=1S/C27H33F4N5/c1-17-4-6-23-21(12-17)22-13-18(2)36(16-27(29,30)31)26(25(22)34-23)24-7-5-19(14-32-24)33-20-8-11-35(15-20)10-3-9-28/h4-7,12,14,18,20,26,33-34H,3,8-11,13,15-16H2,1-2H3/t18-,20+,26-/m1/s1
InChIKeyWBZSATGNMKMWFO-ZTEVPRNISA-N
MW503.59 g/mol
LogP5.62
Rot. Bonds7

About 6-[(1S,3R)-3,6-dimethyl-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)-3,6-dimethyl-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 166473173) has the molecular formula C27H33F4N5 and a molecular weight of 503.59 g/mol. Its IUPAC name is 6-[(1S,3R)-3,6-dimethyl-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)-3,6-dimethyl-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 CID166473173
Molecular FormulaC27H33F4N5
Molecular Weight503.59 g/mol
Exact Mass503.27
IUPAC Name6-[(1S,3R)-3,6-dimethyl-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
SMILESCc1ccc2[nH]c3c(c2c1)C[C@@H](C)N(CC(F)(F)F)[C@@H]3c1ccc(N[C@H]2CCN(CCCF)C2)cn1
InChIInChI=1S/C27H33F4N5/c1-17-4-6-23-21(12-17)22-13-18(2)36(16-27(29,30)31)26(25(22)34-23)24-7-5-19(14-32-24)33-20-8-11-35(15-20)10-3-9-28/h4-7,12,14,18,20,26,33-34H,3,8-11,13,15-16H2,1-2H3/t18-,20+,26-/m1/s1
InChIKeyWBZSATGNMKMWFO-ZTEVPRNISA-N
XLogP5.62
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 55.62
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)-3,6-dimethyl-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)-3,6-dimethyl-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)-3,6-dimethyl-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 166473173) is 6-[(1S,3R)-3,6-dimethyl-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)-3,6-dimethyl-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)-3,6-dimethyl-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 Cc1ccc2[nH]c3c(c2c1)C[C@@H](C)N(CC(F)(F)F)[C@@H]3c1ccc(N[C@H]2CCN(CCCF)C2)cn1.
What is the InChIKey of 6-[(1S,3R)-3,6-dimethyl-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 WBZSATGNMKMWFO-ZTEVPRNISA-N. The full InChI is InChI=1S/C27H33F4N5/c1-17-4-6-23-21(12-17)22-13-18(2)36(16-27(29,30)31)26(25(22)34-23)24-7-5-19(14-32-24)33-20-8-11-35(15-20)10-3-9-28/h4-7,12,14,18,20,26,33-34H,3,8-11,13,15-16H2,1-2H3/t18-,20+,26-/m1/s1.
What are the key properties of 6-[(1S,3R)-3,6-dimethyl-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)-3,6-dimethyl-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 503.59 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,3R)-3,6-dimethyl-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 166473173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).