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

C37H41N9O3S — CID 58282833

IUPAC(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESCS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(OC(C)C)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1
InChIInChI=1S/C37H41N9O3S/c1-24(2)49-32-19-28(11-15-38-32)34-30-20-29(9-10-31(30)41-42-34)40-36(48)37(50-4)14-18-45(22-37)21-33(47)46-16-12-26(13-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35/h5-12,15,19-20,23-24H,13-14,16-18,21-22H2,1-4H3,(H,40,48)(H,41,42)/t37-/m0/s1
InChIKeyRLPHZKNHLMYKNY-QNGWXLTQSA-N
MW691.86 g/mol
LogP5.27
Rot. Bonds10

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

(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 58282833) has the molecular formula C37H41N9O3S and a molecular weight of 691.86 g/mol. Its IUPAC name is (3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
PubChem CID58282833
Molecular FormulaC37H41N9O3S
Molecular Weight691.86 g/mol
Exact Mass691.31
IUPAC Name(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESCS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(OC(C)C)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1
InChIInChI=1S/C37H41N9O3S/c1-24(2)49-32-19-28(11-15-38-32)34-30-20-29(9-10-31(30)41-42-34)40-36(48)37(50-4)14-18-45(22-37)21-33(47)46-16-12-26(13-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35/h5-12,15,19-20,23-24H,13-14,16-18,21-22H2,1-4H3,(H,40,48)(H,41,42)/t37-/m0/s1
InChIKeyRLPHZKNHLMYKNY-QNGWXLTQSA-N
XLogP5.27
TPSA134.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.86
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (CID 58282833) is (3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(OC(C)C)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1.
What is the InChIKey of (3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The InChIKey is RLPHZKNHLMYKNY-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H41N9O3S/c1-24(2)49-32-19-28(11-15-38-32)34-30-20-29(9-10-31(30)41-42-34)40-36(48)37(50-4)14-18-45(22-37)21-33(47)46-16-12-26(13-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35/h5-12,15,19-20,23-24H,13-14,16-18,21-22H2,1-4H3,(H,40,48)(H,41,42)/t37-/m0/s1.
What are the key properties of (3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 691.86 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 58282833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).