N-[(2S)-2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butyl]pyridine-2-carboxamide

C20H21ClN6O2 — CID 118917734

IUPACN-[(2S)-2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butyl]pyridine-2-carboxamide
SMILESCC[C@@H](CNC(=O)c1ccccn1)N(C)C(=O)c1cc(Cl)ccc1-n1nccn1
InChIInChI=1S/C20H21ClN6O2/c1-3-15(13-23-19(28)17-6-4-5-9-22-17)26(2)20(29)16-12-14(21)7-8-18(16)27-24-10-11-25-27/h4-12,15H,3,13H2,1-2H3,(H,23,28)/t15-/m0/s1
InChIKeyFNKGWBOOQNGUGB-HNNXBMFYSA-N
MW412.88 g/mol
LogP2.60
Rot. Bonds7

About N-[(2S)-2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butyl]pyridine-2-carboxamide

N-[(2S)-2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butyl]pyridine-2-carboxamide (PubChem CID 118917734) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is N-[(2S)-2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butyl]pyridine-2-carboxamide
PubChem CID118917734
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC NameN-[(2S)-2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butyl]pyridine-2-carboxamide
SMILESCC[C@@H](CNC(=O)c1ccccn1)N(C)C(=O)c1cc(Cl)ccc1-n1nccn1
InChIInChI=1S/C20H21ClN6O2/c1-3-15(13-23-19(28)17-6-4-5-9-22-17)26(2)20(29)16-12-14(21)7-8-18(16)27-24-10-11-25-27/h4-12,15H,3,13H2,1-2H3,(H,23,28)/t15-/m0/s1
InChIKeyFNKGWBOOQNGUGB-HNNXBMFYSA-N
XLogP2.60
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butyl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butyl]pyridine-2-carboxamide (CID 118917734) is N-[(2S)-2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butyl]pyridine-2-carboxamide is CC[C@@H](CNC(=O)c1ccccn1)N(C)C(=O)c1cc(Cl)ccc1-n1nccn1.
What is the InChIKey of N-[(2S)-2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butyl]pyridine-2-carboxamide?
The InChIKey is FNKGWBOOQNGUGB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c1-3-15(13-23-19(28)17-6-4-5-9-22-17)26(2)20(29)16-12-14(21)7-8-18(16)27-24-10-11-25-27/h4-12,15H,3,13H2,1-2H3,(H,23,28)/t15-/m0/s1.
What are the key properties of N-[(2S)-2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butyl]pyridine-2-carboxamide?
N-[(2S)-2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butyl]pyridine-2-carboxamide has a molecular weight of 412.88 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butyl]pyridine-2-carboxamide is sourced from PubChem (CID 118917734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).