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

C27H34ClN5O2S — CID 15940803

IUPAC6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(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(=O)C2(C#N)CC2)CC1
InChIInChI=1S/C27H34ClN5O2S/c1-18-14-23(28)31-20(3)24(18)25(34)30-10-4-19(2)32-11-5-22(6-12-32)33(15-21-7-13-36-16-21)26(35)27(17-29)8-9-27/h7,13-14,16,19,22H,4-6,8-12,15H2,1-3H3,(H,30,34)/t19-/m1/s1
InChIKeyHTYFRHMGXBPKNZ-LJQANCHMSA-N
MW528.12 g/mol
LogP4.72
Rot. Bonds9

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

6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (PubChem CID 15940803) has the molecular formula C27H34ClN5O2S and a molecular weight of 528.12 g/mol. Its IUPAC name is 6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
PubChem CID15940803
Molecular FormulaC27H34ClN5O2S
Molecular Weight528.12 g/mol
Exact Mass527.21
IUPAC Name6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(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(=O)C2(C#N)CC2)CC1
InChIInChI=1S/C27H34ClN5O2S/c1-18-14-23(28)31-20(3)24(18)25(34)30-10-4-19(2)32-11-5-22(6-12-32)33(15-21-7-13-36-16-21)26(35)27(17-29)8-9-27/h7,13-14,16,19,22H,4-6,8-12,15H2,1-3H3,(H,30,34)/t19-/m1/s1
InChIKeyHTYFRHMGXBPKNZ-LJQANCHMSA-N
XLogP4.72
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.12
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (CID 15940803) is 6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(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-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(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(=O)C2(C#N)CC2)CC1.
What is the InChIKey of 6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The InChIKey is HTYFRHMGXBPKNZ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H34ClN5O2S/c1-18-14-23(28)31-20(3)24(18)25(34)30-10-4-19(2)32-11-5-22(6-12-32)33(15-21-7-13-36-16-21)26(35)27(17-29)8-9-27/h7,13-14,16,19,22H,4-6,8-12,15H2,1-3H3,(H,30,34)/t19-/m1/s1.
What are the key properties of 6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 528.12 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 15940803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).