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

C38H42FN9O3 — CID 135259367

IUPAC(3R)-N-ethyl-1-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESCCN(C(=O)[C@@H]1CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)c(F)c3)CC2)C1)c1ccc2[nH]nc(-c3ccc(OC(C)C)nc3)c2c1
InChIInChI=1S/C38H42FN9O3/c1-5-48(29-8-10-33-31(19-29)36(43-42-33)27-7-11-34(40-20-27)51-24(2)3)38(50)28-12-15-46(21-28)22-35(49)47-16-13-25(14-17-47)26-6-9-30(32(39)18-26)37-41-23-45(4)44-37/h6-11,13,18-20,23-24,28H,5,12,14-17,21-22H2,1-4H3,(H,42,43)/t28-/m1/s1
InChIKeyMWTHXDQZCGMOQN-MUUNZHRXSA-N
MW691.81 g/mol
LogP5.34
Rot. Bonds10

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

(3R)-N-ethyl-1-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 135259367) has the molecular formula C38H42FN9O3 and a molecular weight of 691.81 g/mol. Its IUPAC name is (3R)-N-ethyl-1-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-ethyl-1-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
PubChem CID135259367
Molecular FormulaC38H42FN9O3
Molecular Weight691.81 g/mol
Exact Mass691.34
IUPAC Name(3R)-N-ethyl-1-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESCCN(C(=O)[C@@H]1CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)c(F)c3)CC2)C1)c1ccc2[nH]nc(-c3ccc(OC(C)C)nc3)c2c1
InChIInChI=1S/C38H42FN9O3/c1-5-48(29-8-10-33-31(19-29)36(43-42-33)27-7-11-34(40-20-27)51-24(2)3)38(50)28-12-15-46(21-28)22-35(49)47-16-13-25(14-17-47)26-6-9-30(32(39)18-26)37-41-23-45(4)44-37/h6-11,13,18-20,23-24,28H,5,12,14-17,21-22H2,1-4H3,(H,42,43)/t28-/m1/s1
InChIKeyMWTHXDQZCGMOQN-MUUNZHRXSA-N
XLogP5.34
TPSA125.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.81
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-1-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-ethyl-1-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (CID 135259367) is (3R)-N-ethyl-1-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-ethyl-1-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-ethyl-1-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is CCN(C(=O)[C@@H]1CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)c(F)c3)CC2)C1)c1ccc2[nH]nc(-c3ccc(OC(C)C)nc3)c2c1.
What is the InChIKey of (3R)-N-ethyl-1-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The InChIKey is MWTHXDQZCGMOQN-MUUNZHRXSA-N. The full InChI is InChI=1S/C38H42FN9O3/c1-5-48(29-8-10-33-31(19-29)36(43-42-33)27-7-11-34(40-20-27)51-24(2)3)38(50)28-12-15-46(21-28)22-35(49)47-16-13-25(14-17-47)26-6-9-30(32(39)18-26)37-41-23-45(4)44-37/h6-11,13,18-20,23-24,28H,5,12,14-17,21-22H2,1-4H3,(H,42,43)/t28-/m1/s1.
What are the key properties of (3R)-N-ethyl-1-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
(3R)-N-ethyl-1-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 691.81 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-1-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 135259367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).