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

C35H39N9O3S2 — CID 67345357

IUPAC3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESCSC1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)s3)CC2)C1
InChIInChI=1S/C35H39N9O3S2/c1-22(2)47-30-10-5-24(18-36-30)32-26-17-25(6-7-27(26)39-40-32)38-34(46)35(48-4)13-16-43(20-35)19-31(45)44-14-11-23(12-15-44)28-8-9-29(49-28)33-37-21-42(3)41-33/h5-11,17-18,21-22H,12-16,19-20H2,1-4H3,(H,38,46)(H,39,40)
InChIKeyLUIKLEYSPDVEFK-UHFFFAOYSA-N
MW697.89 g/mol
LogP5.33
Rot. Bonds10

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

3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-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 67345357) has the molecular formula C35H39N9O3S2 and a molecular weight of 697.89 g/mol. Its IUPAC name is 3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-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 Name3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-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 CID67345357
Molecular FormulaC35H39N9O3S2
Molecular Weight697.89 g/mol
Exact Mass697.26
IUPAC Name3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESCSC1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)s3)CC2)C1
InChIInChI=1S/C35H39N9O3S2/c1-22(2)47-30-10-5-24(18-36-30)32-26-17-25(6-7-27(26)39-40-32)38-34(46)35(48-4)13-16-43(20-35)19-31(45)44-14-11-23(12-15-44)28-8-9-29(49-28)33-37-21-42(3)41-33/h5-11,17-18,21-22H,12-16,19-20H2,1-4H3,(H,38,46)(H,39,40)
InChIKeyLUIKLEYSPDVEFK-UHFFFAOYSA-N
XLogP5.33
TPSA134.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.89
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-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

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 3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-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 3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-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 67345357) is 3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-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 3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-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 3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-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 CSC1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)s3)CC2)C1.
What is the InChIKey of 3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-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 LUIKLEYSPDVEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N9O3S2/c1-22(2)47-30-10-5-24(18-36-30)32-26-17-25(6-7-27(26)39-40-32)38-34(46)35(48-4)13-16-43(20-35)19-31(45)44-14-11-23(12-15-44)28-8-9-29(49-28)33-37-21-42(3)41-33/h5-11,17-18,21-22H,12-16,19-20H2,1-4H3,(H,38,46)(H,39,40).
What are the key properties of 3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-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 697.89 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-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 67345357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).