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

C35H37N9O3S — CID 58282827

IUPAC(3S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILESCOc1cc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCN(CC(=O)N5CC=C(c6ccc(-c7ncn(C)n7)cc6)CC5)C4)cc23)ccn1
InChIInChI=1S/C35H37N9O3S/c1-42-22-37-33(41-42)25-6-4-23(5-7-25)24-11-15-44(16-12-24)31(45)20-43-17-13-35(21-43,48-3)34(46)38-27-8-9-29-28(19-27)32(40-39-29)26-10-14-36-30(18-26)47-2/h4-11,14,18-19,22H,12-13,15-17,20-21H2,1-3H3,(H,38,46)(H,39,40)/t35-/m0/s1
InChIKeyPHKCGAPUNRYERA-DHUJRADRSA-N
MW663.81 g/mol
LogP4.49
Rot. Bonds9

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

(3S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 58282827) has the molecular formula C35H37N9O3S and a molecular weight of 663.81 g/mol. Its IUPAC name is (3S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
PubChem CID58282827
Molecular FormulaC35H37N9O3S
Molecular Weight663.81 g/mol
Exact Mass663.27
IUPAC Name(3S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILESCOc1cc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCN(CC(=O)N5CC=C(c6ccc(-c7ncn(C)n7)cc6)CC5)C4)cc23)ccn1
InChIInChI=1S/C35H37N9O3S/c1-42-22-37-33(41-42)25-6-4-23(5-7-25)24-11-15-44(16-12-24)31(45)20-43-17-13-35(21-43,48-3)34(46)38-27-8-9-29-28(19-27)32(40-39-29)26-10-14-36-30(18-26)47-2/h4-11,14,18-19,22H,12-13,15-17,20-21H2,1-3H3,(H,38,46)(H,39,40)/t35-/m0/s1
InChIKeyPHKCGAPUNRYERA-DHUJRADRSA-N
XLogP4.49
TPSA134.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.81
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 58282827) is (3S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is COc1cc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCN(CC(=O)N5CC=C(c6ccc(-c7ncn(C)n7)cc6)CC5)C4)cc23)ccn1.
What is the InChIKey of (3S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The InChIKey is PHKCGAPUNRYERA-DHUJRADRSA-N. The full InChI is InChI=1S/C35H37N9O3S/c1-42-22-37-33(41-42)25-6-4-23(5-7-25)24-11-15-44(16-12-24)31(45)20-43-17-13-35(21-43,48-3)34(46)38-27-8-9-29-28(19-27)32(40-39-29)26-10-14-36-30(18-26)47-2/h4-11,14,18-19,22H,12-13,15-17,20-21H2,1-3H3,(H,38,46)(H,39,40)/t35-/m0/s1.
What are the key properties of (3S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
(3S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 663.81 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 58282827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).