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

C27H35ClN6O3S — CID 171902479

IUPAC5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCOCCn1cc(NC(=O)[C@H](CC2CCCC2)NC(=O)c2ccc([C@H](C)Nc3cc(Cl)cnc3C)s2)cn1
InChIInChI=1S/C27H35ClN6O3S/c1-17-22(13-20(28)14-29-17)31-18(2)24-8-9-25(38-24)27(36)33-23(12-19-6-4-5-7-19)26(35)32-21-15-30-34(16-21)10-11-37-3/h8-9,13-16,18-19,23,31H,4-7,10-12H2,1-3H3,(H,32,35)(H,33,36)/t18-,23-/m0/s1
InChIKeyHSVWCUBHVVLITM-MBSDFSHPSA-N
MW559.14 g/mol
LogP5.44
Rot. Bonds12

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

5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 171902479) has the molecular formula C27H35ClN6O3S and a molecular weight of 559.14 g/mol. Its IUPAC name is 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-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-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID171902479
Molecular FormulaC27H35ClN6O3S
Molecular Weight559.14 g/mol
Exact Mass558.22
IUPAC Name5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCOCCn1cc(NC(=O)[C@H](CC2CCCC2)NC(=O)c2ccc([C@H](C)Nc3cc(Cl)cnc3C)s2)cn1
InChIInChI=1S/C27H35ClN6O3S/c1-17-22(13-20(28)14-29-17)31-18(2)24-8-9-25(38-24)27(36)33-23(12-19-6-4-5-7-19)26(35)32-21-15-30-34(16-21)10-11-37-3/h8-9,13-16,18-19,23,31H,4-7,10-12H2,1-3H3,(H,32,35)(H,33,36)/t18-,23-/m0/s1
InChIKeyHSVWCUBHVVLITM-MBSDFSHPSA-N
XLogP5.44
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.14
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-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-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 171902479) is 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-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-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-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-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is COCCn1cc(NC(=O)[C@H](CC2CCCC2)NC(=O)c2ccc([C@H](C)Nc3cc(Cl)cnc3C)s2)cn1.
What is the InChIKey of 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is HSVWCUBHVVLITM-MBSDFSHPSA-N. The full InChI is InChI=1S/C27H35ClN6O3S/c1-17-22(13-20(28)14-29-17)31-18(2)24-8-9-25(38-24)27(36)33-23(12-19-6-4-5-7-19)26(35)32-21-15-30-34(16-21)10-11-37-3/h8-9,13-16,18-19,23,31H,4-7,10-12H2,1-3H3,(H,32,35)(H,33,36)/t18-,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-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 559.14 g/mol, XLogP of 5.44, 12 rotatable bonds, 3 hydrogen bond donors, and 8 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-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 171902479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).