5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide

C26H25ClF2N4O4S2 — CID 67155277

IUPAC5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide
SMILESCc1c(-c2ccccn2)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1csc(Cl)c1)C(=O)N1CCC(=C(F)F)CC1
InChIInChI=1S/C26H25ClF2N4O4S2/c1-16-19(20-6-2-3-10-30-20)5-4-7-22(16)39(36,37)32-21(14-31-25(34)18-13-23(27)38-15-18)26(35)33-11-8-17(9-12-33)24(28)29/h2-7,10,13,15,21,32H,8-9,11-12,14H2,1H3,(H,31,34)/t21-/m0/s1
InChIKeyHQYAEMFSPZJINF-NRFANRHFSA-N
MW595.09 g/mol
LogP4.62
Rot. Bonds8

About 5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide

5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide (PubChem CID 67155277) has the molecular formula C26H25ClF2N4O4S2 and a molecular weight of 595.09 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide
PubChem CID67155277
Molecular FormulaC26H25ClF2N4O4S2
Molecular Weight595.09 g/mol
Exact Mass594.10
IUPAC Name5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide
SMILESCc1c(-c2ccccn2)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1csc(Cl)c1)C(=O)N1CCC(=C(F)F)CC1
InChIInChI=1S/C26H25ClF2N4O4S2/c1-16-19(20-6-2-3-10-30-20)5-4-7-22(16)39(36,37)32-21(14-31-25(34)18-13-23(27)38-15-18)26(35)33-11-8-17(9-12-33)24(28)29/h2-7,10,13,15,21,32H,8-9,11-12,14H2,1H3,(H,31,34)/t21-/m0/s1
InChIKeyHQYAEMFSPZJINF-NRFANRHFSA-N
XLogP4.62
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.09
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide (CID 67155277) is 5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide is Cc1c(-c2ccccn2)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1csc(Cl)c1)C(=O)N1CCC(=C(F)F)CC1.
What is the InChIKey of 5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide?
The InChIKey is HQYAEMFSPZJINF-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25ClF2N4O4S2/c1-16-19(20-6-2-3-10-30-20)5-4-7-22(16)39(36,37)32-21(14-31-25(34)18-13-23(27)38-15-18)26(35)33-11-8-17(9-12-33)24(28)29/h2-7,10,13,15,21,32H,8-9,11-12,14H2,1H3,(H,31,34)/t21-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide?
5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide has a molecular weight of 595.09 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-3-[4-(difluoromethylidene)piperidin-1-yl]-2-[(2-methyl-3-pyridin-2-ylphenyl)sulfonylamino]-3-oxopropyl]thiophene-3-carboxamide is sourced from PubChem (CID 67155277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).