5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(4-fluoro-3-methoxyanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide

C28H32ClFN4O3S — CID 171424699

IUPAC5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(4-fluoro-3-methoxyanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=O)[C@H](CC2CCCC2)NC(=O)c2ccc([C@H](C)Nc3cc(Cl)cnc3C)s2)ccc1F
InChIInChI=1S/C28H32ClFN4O3S/c1-16-22(13-19(29)15-31-16)32-17(2)25-10-11-26(38-25)28(36)34-23(12-18-6-4-5-7-18)27(35)33-20-8-9-21(30)24(14-20)37-3/h8-11,13-15,17-18,23,32H,4-7,12H2,1-3H3,(H,33,35)(H,34,36)/t17-,23-/m0/s1
InChIKeyOVCPJMIBIWVYPH-SBUREZEXSA-N
MW559.11 g/mol
LogP6.74
Rot. Bonds10

About 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(4-fluoro-3-methoxyanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide

5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(4-fluoro-3-methoxyanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 171424699) has the molecular formula C28H32ClFN4O3S and a molecular weight of 559.11 g/mol. Its IUPAC name is 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(4-fluoro-3-methoxyanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(4-fluoro-3-methoxyanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID171424699
Molecular FormulaC28H32ClFN4O3S
Molecular Weight559.11 g/mol
Exact Mass558.19
IUPAC Name5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(4-fluoro-3-methoxyanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=O)[C@H](CC2CCCC2)NC(=O)c2ccc([C@H](C)Nc3cc(Cl)cnc3C)s2)ccc1F
InChIInChI=1S/C28H32ClFN4O3S/c1-16-22(13-19(29)15-31-16)32-17(2)25-10-11-26(38-25)28(36)34-23(12-18-6-4-5-7-18)27(35)33-20-8-9-21(30)24(14-20)37-3/h8-11,13-15,17-18,23,32H,4-7,12H2,1-3H3,(H,33,35)(H,34,36)/t17-,23-/m0/s1
InChIKeyOVCPJMIBIWVYPH-SBUREZEXSA-N
XLogP6.74
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.11
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(4-fluoro-3-methoxyanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(4-fluoro-3-methoxyanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(4-fluoro-3-methoxyanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 171424699) is 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(4-fluoro-3-methoxyanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(4-fluoro-3-methoxyanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(4-fluoro-3-methoxyanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide is COc1cc(NC(=O)[C@H](CC2CCCC2)NC(=O)c2ccc([C@H](C)Nc3cc(Cl)cnc3C)s2)ccc1F.
What is the InChIKey of 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(4-fluoro-3-methoxyanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is OVCPJMIBIWVYPH-SBUREZEXSA-N. The full InChI is InChI=1S/C28H32ClFN4O3S/c1-16-22(13-19(29)15-31-16)32-17(2)25-10-11-26(38-25)28(36)34-23(12-18-6-4-5-7-18)27(35)33-20-8-9-21(30)24(14-20)37-3/h8-11,13-15,17-18,23,32H,4-7,12H2,1-3H3,(H,33,35)(H,34,36)/t17-,23-/m0/s1.
What are the key properties of 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(4-fluoro-3-methoxyanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(4-fluoro-3-methoxyanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 559.11 g/mol, XLogP of 6.74, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(4-fluoro-3-methoxyanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 171424699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).