(2S)-3-[(1S,3R)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethylamino]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid

C29H37F2N3O2 — CID 158784155

IUPAC(2S)-3-[(1S,3R)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethylamino]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid
SMILESCc1c(NCCNCCCF)ccc(F)c1[C@@H]1C2=C(C[C@@H](C)N1C[C@H](C)C(=O)O)c1ccccc1C2
InChIInChI=1S/C29H37F2N3O2/c1-18(29(35)36)17-34-19(2)15-23-22-8-5-4-7-21(22)16-24(23)28(34)27-20(3)26(10-9-25(27)31)33-14-13-32-12-6-11-30/h4-5,7-10,18-19,28,32-33H,6,11-17H2,1-3H3,(H,35,36)/t18-,19+,28-/m0/s1
InChIKeyIRLPRJCIBMNCFH-ILLIAVPXSA-N
MW497.63 g/mol
LogP5.36
Rot. Bonds11

About (2S)-3-[(1S,3R)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethylamino]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid

(2S)-3-[(1S,3R)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethylamino]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid (PubChem CID 158784155) has the molecular formula C29H37F2N3O2 and a molecular weight of 497.63 g/mol. Its IUPAC name is (2S)-3-[(1S,3R)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethylamino]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(1S,3R)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethylamino]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid
PubChem CID158784155
Molecular FormulaC29H37F2N3O2
Molecular Weight497.63 g/mol
Exact Mass497.29
IUPAC Name(2S)-3-[(1S,3R)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethylamino]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid
SMILESCc1c(NCCNCCCF)ccc(F)c1[C@@H]1C2=C(C[C@@H](C)N1C[C@H](C)C(=O)O)c1ccccc1C2
InChIInChI=1S/C29H37F2N3O2/c1-18(29(35)36)17-34-19(2)15-23-22-8-5-4-7-21(22)16-24(23)28(34)27-20(3)26(10-9-25(27)31)33-14-13-32-12-6-11-30/h4-5,7-10,18-19,28,32-33H,6,11-17H2,1-3H3,(H,35,36)/t18-,19+,28-/m0/s1
InChIKeyIRLPRJCIBMNCFH-ILLIAVPXSA-N
XLogP5.36
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.63
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[(1S,3R)-1-[3-[2-(butylamino)ethoxy]-6-fluoro-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid
CID 147674446
(2S)-3-[(1S,3S)-3-(difluoromethyl)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid
CID 157225366
(2S)-3-[(1S,3S)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-3-(trifluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid
CID 147296326
(2S)-3-[(1S,3S)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-(difluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid
CID 158831329
(2S)-3-[(1S,3S)-1-[3-chloro-5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3-(difluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid
CID 158418952
methyl (2S)-3-[(1S,3R)-1-[6-fluoro-2-methyl-3-(2-methylsulfonyloxyethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoate
CID 147154829
methyl (2R)-3-[(1S,3R)-6-fluoro-1-[6-fluoro-2-methyl-3-(2-methylsulfonyloxyethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoate
CID 146774886
3-[(1S,3R)-1-[2,6-difluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2,2-difluoropropan-1-ol
CID 148545801
(E)-3-[3,5-difluoro-4-[3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid
CID 158221259
3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(trideuteriomethyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
CID 135343775
(2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
CID 135343554
(2S)-3-[(1R,3R)-1-[2,6-dichloro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
CID 135277067

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(1S,3R)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethylamino]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[(1S,3R)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethylamino]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid (CID 158784155) is (2S)-3-[(1S,3R)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethylamino]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[(1S,3R)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethylamino]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[(1S,3R)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethylamino]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid is Cc1c(NCCNCCCF)ccc(F)c1[C@@H]1C2=C(C[C@@H](C)N1C[C@H](C)C(=O)O)c1ccccc1C2.
What is the InChIKey of (2S)-3-[(1S,3R)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethylamino]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid?
The InChIKey is IRLPRJCIBMNCFH-ILLIAVPXSA-N. The full InChI is InChI=1S/C29H37F2N3O2/c1-18(29(35)36)17-34-19(2)15-23-22-8-5-4-7-21(22)16-24(23)28(34)27-20(3)26(10-9-25(27)31)33-14-13-32-12-6-11-30/h4-5,7-10,18-19,28,32-33H,6,11-17H2,1-3H3,(H,35,36)/t18-,19+,28-/m0/s1.
What are the key properties of (2S)-3-[(1S,3R)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethylamino]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid?
(2S)-3-[(1S,3R)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethylamino]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid has a molecular weight of 497.63 g/mol, XLogP of 5.36, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(1S,3R)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethylamino]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 158784155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).