(3R)-1-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]pyrrolidine-3-carboxamide

C31H32FN7O4 — CID 177172192

IUPAC(3R)-1-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]pyrrolidine-3-carboxamide
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CC[C@@H](C(N)=O)C3)cc12
InChIInChI=1S/C31H32FN7O4/c1-43-26-7-3-2-6-21(26)23-15-22(19-5-4-11-37(17-19)27(40)9-13-39-14-10-34-36-39)28(32)29-24(23)16-25(35-29)31(42)38-12-8-20(18-38)30(33)41/h2-3,5-7,10,14-16,20,35H,4,8-9,11-13,17-18H2,1H3,(H2,33,41)/t20-/m1/s1
InChIKeyNLRAIMZYCYWPDT-HXUWFJFHSA-N
MW585.64 g/mol
LogP3.23
Rot. Bonds8

About (3R)-1-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]pyrrolidine-3-carboxamide

(3R)-1-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]pyrrolidine-3-carboxamide (PubChem CID 177172192) has the molecular formula C31H32FN7O4 and a molecular weight of 585.64 g/mol. Its IUPAC name is (3R)-1-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]pyrrolidine-3-carboxamide
PubChem CID177172192
Molecular FormulaC31H32FN7O4
Molecular Weight585.64 g/mol
Exact Mass585.25
IUPAC Name(3R)-1-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]pyrrolidine-3-carboxamide
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CC[C@@H](C(N)=O)C3)cc12
InChIInChI=1S/C31H32FN7O4/c1-43-26-7-3-2-6-21(26)23-15-22(19-5-4-11-37(17-19)27(40)9-13-39-14-10-34-36-39)28(32)29-24(23)16-25(35-29)31(42)38-12-8-20(18-38)30(33)41/h2-3,5-7,10,14-16,20,35H,4,8-9,11-13,17-18H2,1H3,(H2,33,41)/t20-/m1/s1
InChIKeyNLRAIMZYCYWPDT-HXUWFJFHSA-N
XLogP3.23
TPSA139.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.64
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-1-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]pyrrolidine-3-carboxamide (CID 177172192) is (3R)-1-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]pyrrolidine-3-carboxamide is COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CC[C@@H](C(N)=O)C3)cc12.
What is the InChIKey of (3R)-1-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]pyrrolidine-3-carboxamide?
The InChIKey is NLRAIMZYCYWPDT-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H32FN7O4/c1-43-26-7-3-2-6-21(26)23-15-22(19-5-4-11-37(17-19)27(40)9-13-39-14-10-34-36-39)28(32)29-24(23)16-25(35-29)31(42)38-12-8-20(18-38)30(33)41/h2-3,5-7,10,14-16,20,35H,4,8-9,11-13,17-18H2,1H3,(H2,33,41)/t20-/m1/s1.
What are the key properties of (3R)-1-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]pyrrolidine-3-carboxamide?
(3R)-1-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]pyrrolidine-3-carboxamide has a molecular weight of 585.64 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 177172192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).