(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-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

C34H38N10O4S — CID 67346267

IUPAC(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-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
SMILESCO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ncc(-c4ncn(C)n4)s3)CC2)C1
InChIInChI=1S/C34H38N10O4S/c1-21(2)48-28-8-5-23(16-35-28)30-25-15-24(6-7-26(25)39-40-30)38-33(46)34(47-4)11-14-43(19-34)18-29(45)44-12-9-22(10-13-44)32-36-17-27(49-32)31-37-20-42(3)41-31/h5-9,15-17,20-21H,10-14,18-19H2,1-4H3,(H,38,46)(H,39,40)/t34-/m0/s1
InChIKeyZLSKURYVLJYEIY-UMSFTDKQSA-N
MW682.81 g/mol
LogP4.01
Rot. Bonds10

About (3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-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

(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-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 67346267) has the molecular formula C34H38N10O4S and a molecular weight of 682.81 g/mol. Its IUPAC name is (3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-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 Name(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-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 CID67346267
Molecular FormulaC34H38N10O4S
Molecular Weight682.81 g/mol
Exact Mass682.28
IUPAC Name(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-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
SMILESCO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ncc(-c4ncn(C)n4)s3)CC2)C1
InChIInChI=1S/C34H38N10O4S/c1-21(2)48-28-8-5-23(16-35-28)30-25-15-24(6-7-26(25)39-40-30)38-33(46)34(47-4)11-14-43(19-34)18-29(45)44-12-9-22(10-13-44)32-36-17-27(49-32)31-37-20-42(3)41-31/h5-9,15-17,20-21H,10-14,18-19H2,1-4H3,(H,38,46)(H,39,40)/t34-/m0/s1
InChIKeyZLSKURYVLJYEIY-UMSFTDKQSA-N
XLogP4.01
TPSA156.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.81
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-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 (3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-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 67346267) is (3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-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 (3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-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 (3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-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 CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ncc(-c4ncn(C)n4)s3)CC2)C1.
What is the InChIKey of (3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-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 ZLSKURYVLJYEIY-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H38N10O4S/c1-21(2)48-28-8-5-23(16-35-28)30-25-15-24(6-7-26(25)39-40-30)38-33(46)34(47-4)11-14-43(19-34)18-29(45)44-12-9-22(10-13-44)32-36-17-27(49-32)31-37-20-42(3)41-31/h5-9,15-17,20-21H,10-14,18-19H2,1-4H3,(H,38,46)(H,39,40)/t34-/m0/s1.
What are the key properties of (3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-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?
(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-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 682.81 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-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 67346267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).