6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

C27H36ClN7OS — CID 59458144

IUPAC6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)/C(=N/C2CC2)NC#N)CC1
InChIInChI=1S/C27H36ClN7OS/c1-18-14-24(28)32-20(3)25(18)26(36)30-10-6-19(2)34-11-7-23(8-12-34)35(15-21-9-13-37-16-21)27(31-17-29)33-22-4-5-22/h9,13-14,16,19,22-23H,4-8,10-12,15H2,1-3H3,(H,30,36)(H,31,33)/t19-/m1/s1
InChIKeyWHLOHIYSCJQMFW-LJQANCHMSA-N
MW542.15 g/mol
LogP4.48
Rot. Bonds9

About 6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (PubChem CID 59458144) has the molecular formula C27H36ClN7OS and a molecular weight of 542.15 g/mol. Its IUPAC name is 6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
PubChem CID59458144
Molecular FormulaC27H36ClN7OS
Molecular Weight542.15 g/mol
Exact Mass541.24
IUPAC Name6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)/C(=N/C2CC2)NC#N)CC1
InChIInChI=1S/C27H36ClN7OS/c1-18-14-24(28)32-20(3)25(18)26(36)30-10-6-19(2)34-11-7-23(8-12-34)35(15-21-9-13-37-16-21)27(31-17-29)33-22-4-5-22/h9,13-14,16,19,22-23H,4-8,10-12,15H2,1-3H3,(H,30,36)(H,31,33)/t19-/m1/s1
InChIKeyWHLOHIYSCJQMFW-LJQANCHMSA-N
XLogP4.48
TPSA96.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.15
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (CID 59458144) is 6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)/C(=N/C2CC2)NC#N)CC1.
What is the InChIKey of 6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The InChIKey is WHLOHIYSCJQMFW-LJQANCHMSA-N. The full InChI is InChI=1S/C27H36ClN7OS/c1-18-14-24(28)32-20(3)25(18)26(36)30-10-6-19(2)34-11-7-23(8-12-34)35(15-21-9-13-37-16-21)27(31-17-29)33-22-4-5-22/h9,13-14,16,19,22-23H,4-8,10-12,15H2,1-3H3,(H,30,36)(H,31,33)/t19-/m1/s1.
What are the key properties of 6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 542.15 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 59458144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).