N-[(5-fluoro-2-methylphenyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide

C28H28FN5O3S — CID 130194042

IUPACN-[(5-fluoro-2-methylphenyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
SMILESCC[C@@H](NC(=O)c1ccc2[nH]ncc2c1)C(=O)N1CCc2sc(C(=O)NCc3cc(F)ccc3C)cc2C1
InChIInChI=1S/C28H28FN5O3S/c1-3-22(32-26(35)17-5-7-23-19(10-17)14-31-33-23)28(37)34-9-8-24-20(15-34)12-25(38-24)27(36)30-13-18-11-21(29)6-4-16(18)2/h4-7,10-12,14,22H,3,8-9,13,15H2,1-2H3,(H,30,36)(H,31,33)(H,32,35)/t22-/m1/s1
InChIKeyLPFDKCUGWGXZHH-JOCHJYFZSA-N
MW533.63 g/mol
LogP4.10
Rot. Bonds7

About N-[(5-fluoro-2-methylphenyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide

N-[(5-fluoro-2-methylphenyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (PubChem CID 130194042) has the molecular formula C28H28FN5O3S and a molecular weight of 533.63 g/mol. Its IUPAC name is N-[(5-fluoro-2-methylphenyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(5-fluoro-2-methylphenyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
PubChem CID130194042
Molecular FormulaC28H28FN5O3S
Molecular Weight533.63 g/mol
Exact Mass533.19
IUPAC NameN-[(5-fluoro-2-methylphenyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
SMILESCC[C@@H](NC(=O)c1ccc2[nH]ncc2c1)C(=O)N1CCc2sc(C(=O)NCc3cc(F)ccc3C)cc2C1
InChIInChI=1S/C28H28FN5O3S/c1-3-22(32-26(35)17-5-7-23-19(10-17)14-31-33-23)28(37)34-9-8-24-20(15-34)12-25(38-24)27(36)30-13-18-11-21(29)6-4-16(18)2/h4-7,10-12,14,22H,3,8-9,13,15H2,1-2H3,(H,30,36)(H,31,33)(H,32,35)/t22-/m1/s1
InChIKeyLPFDKCUGWGXZHH-JOCHJYFZSA-N
XLogP4.10
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(5-fluoro-2-methylphenyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-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 N-[(5-fluoro-2-methylphenyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-[(5-fluoro-2-methylphenyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (CID 130194042) is N-[(5-fluoro-2-methylphenyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[(5-fluoro-2-methylphenyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-[(5-fluoro-2-methylphenyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is CC[C@@H](NC(=O)c1ccc2[nH]ncc2c1)C(=O)N1CCc2sc(C(=O)NCc3cc(F)ccc3C)cc2C1.
What is the InChIKey of N-[(5-fluoro-2-methylphenyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The InChIKey is LPFDKCUGWGXZHH-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H28FN5O3S/c1-3-22(32-26(35)17-5-7-23-19(10-17)14-31-33-23)28(37)34-9-8-24-20(15-34)12-25(38-24)27(36)30-13-18-11-21(29)6-4-16(18)2/h4-7,10-12,14,22H,3,8-9,13,15H2,1-2H3,(H,30,36)(H,31,33)(H,32,35)/t22-/m1/s1.
What are the key properties of N-[(5-fluoro-2-methylphenyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
N-[(5-fluoro-2-methylphenyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 533.63 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-methylphenyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 130194042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).