(3S)-1-[2-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

C36H38FN9O4 — CID 58282876

IUPAC(3S)-1-[2-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESCO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn[nH]4)c(F)c3)CC2)C1
InChIInChI=1S/C36H38FN9O4/c1-22(2)50-31-9-5-25(18-38-31)33-28-17-26(6-8-30(28)42-43-33)41-35(48)36(49-3)12-15-45(20-36)19-32(47)46-13-10-23(11-14-46)24-4-7-27(29(37)16-24)34-39-21-40-44-34/h4-10,16-18,21-22H,11-15,19-20H2,1-3H3,(H,41,48)(H,42,43)(H,39,40,44)/t36-/m0/s1
InChIKeyIYPHPQZUHOLQSU-BHVANESWSA-N
MW679.76 g/mol
LogP4.68
Rot. Bonds10

About (3S)-1-[2-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

(3S)-1-[2-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 58282876) has the molecular formula C36H38FN9O4 and a molecular weight of 679.76 g/mol. Its IUPAC name is (3S)-1-[2-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
PubChem CID58282876
Molecular FormulaC36H38FN9O4
Molecular Weight679.76 g/mol
Exact Mass679.30
IUPAC Name(3S)-1-[2-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESCO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn[nH]4)c(F)c3)CC2)C1
InChIInChI=1S/C36H38FN9O4/c1-22(2)50-31-9-5-25(18-38-31)33-28-17-26(6-8-30(28)42-43-33)41-35(48)36(49-3)12-15-45(20-36)19-32(47)46-13-10-23(11-14-46)24-4-7-27(29(37)16-24)34-39-21-40-44-34/h4-10,16-18,21-22H,11-15,19-20H2,1-3H3,(H,41,48)(H,42,43)(H,39,40,44)/t36-/m0/s1
InChIKeyIYPHPQZUHOLQSU-BHVANESWSA-N
XLogP4.68
TPSA154.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.76
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S)-1-[2-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (CID 58282876) is (3S)-1-[2-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn[nH]4)c(F)c3)CC2)C1.
What is the InChIKey of (3S)-1-[2-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The InChIKey is IYPHPQZUHOLQSU-BHVANESWSA-N. The full InChI is InChI=1S/C36H38FN9O4/c1-22(2)50-31-9-5-25(18-38-31)33-28-17-26(6-8-30(28)42-43-33)41-35(48)36(49-3)12-15-45(20-36)19-32(47)46-13-10-23(11-14-46)24-4-7-27(29(37)16-24)34-39-21-40-44-34/h4-10,16-18,21-22H,11-15,19-20H2,1-3H3,(H,41,48)(H,42,43)(H,39,40,44)/t36-/m0/s1.
What are the key properties of (3S)-1-[2-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
(3S)-1-[2-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 679.76 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 58282876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).