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

C26H33F3N5P — CID 170365495

IUPAC6-[(1S,3R)-2-(2,2-difluoro-2-phosphanylethyl)-3-methyl-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]c3ccccc23)[C@@H](c2ccc(N[C@H]3CCN(CCCF)C3)cn2)N1CC(F)(F)P
InChIInChI=1S/C26H33F3N5P/c1-17-13-21-20-5-2-3-6-22(20)32-24(21)25(34(17)16-26(28,29)35)23-8-7-18(14-30-23)31-19-9-12-33(15-19)11-4-10-27/h2-3,5-8,14,17,19,25,31-32H,4,9-13,15-16,35H2,1H3/t17-,19+,25-/m1/s1
InChIKeyMALOXFDKXJSEEJ-VDABOFBKSA-N
MW503.55 g/mol
LogP5.21
Rot. Bonds8

About 6-[(1S,3R)-2-(2,2-difluoro-2-phosphanylethyl)-3-methyl-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)-2-(2,2-difluoro-2-phosphanylethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine (PubChem CID 170365495) has the molecular formula C26H33F3N5P and a molecular weight of 503.55 g/mol. Its IUPAC name is 6-[(1S,3R)-2-(2,2-difluoro-2-phosphanylethyl)-3-methyl-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)-2-(2,2-difluoro-2-phosphanylethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine
PubChem CID170365495
Molecular FormulaC26H33F3N5P
Molecular Weight503.55 g/mol
Exact Mass503.24
IUPAC Name6-[(1S,3R)-2-(2,2-difluoro-2-phosphanylethyl)-3-methyl-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]c3ccccc23)[C@@H](c2ccc(N[C@H]3CCN(CCCF)C3)cn2)N1CC(F)(F)P
InChIInChI=1S/C26H33F3N5P/c1-17-13-21-20-5-2-3-6-22(20)32-24(21)25(34(17)16-26(28,29)35)23-8-7-18(14-30-23)31-19-9-12-33(15-19)11-4-10-27/h2-3,5-8,14,17,19,25,31-32H,4,9-13,15-16,35H2,1H3/t17-,19+,25-/m1/s1
InChIKeyMALOXFDKXJSEEJ-VDABOFBKSA-N
XLogP5.21
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
(3S)-N-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 166849370
N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraen-6-yl]pyridin-3-amine
CID 174351392
6-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
CID 164561257
2,2-difluoro-3-[(1S,3R)-1-[2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
CID 170950826
N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 164775225
(3S)-N-[4-[(1R,3R)-2-(2-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 164561330
(3S)-N-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-(difluoromethoxy)phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 167203222
N-[3-(difluoromethoxy)-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)piperidin-4-amine
CID 167202836
N-[4-[(1R)-2-(2,2-difluoro-2-methoxyethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 166847914
6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridin-3-amine
CID 175845873

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,3R)-2-(2,2-difluoro-2-phosphanylethyl)-3-methyl-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)-2-(2,2-difluoro-2-phosphanylethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine (CID 170365495) is 6-[(1S,3R)-2-(2,2-difluoro-2-phosphanylethyl)-3-methyl-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)-2-(2,2-difluoro-2-phosphanylethyl)-3-methyl-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)-2-(2,2-difluoro-2-phosphanylethyl)-3-methyl-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]c3ccccc23)[C@@H](c2ccc(N[C@H]3CCN(CCCF)C3)cn2)N1CC(F)(F)P.
What is the InChIKey of 6-[(1S,3R)-2-(2,2-difluoro-2-phosphanylethyl)-3-methyl-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 MALOXFDKXJSEEJ-VDABOFBKSA-N. The full InChI is InChI=1S/C26H33F3N5P/c1-17-13-21-20-5-2-3-6-22(20)32-24(21)25(34(17)16-26(28,29)35)23-8-7-18(14-30-23)31-19-9-12-33(15-19)11-4-10-27/h2-3,5-8,14,17,19,25,31-32H,4,9-13,15-16,35H2,1H3/t17-,19+,25-/m1/s1.
What are the key properties of 6-[(1S,3R)-2-(2,2-difluoro-2-phosphanylethyl)-3-methyl-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)-2-(2,2-difluoro-2-phosphanylethyl)-3-methyl-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 503.55 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,3R)-2-(2,2-difluoro-2-phosphanylethyl)-3-methyl-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 170365495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).