2-chloro-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]pyridine-4-carboxamide

C15H18ClN7O2 — CID 56758867

IUPAC2-chloro-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]pyridine-4-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](n2cc(CNC(=O)c3ccnc(Cl)c3)nn2)CN1
InChIInChI=1S/C15H18ClN7O2/c1-17-15(25)12-5-11(7-19-12)23-8-10(21-22-23)6-20-14(24)9-2-3-18-13(16)4-9/h2-4,8,11-12,19H,5-7H2,1H3,(H,17,25)(H,20,24)/t11-,12-/m0/s1
InChIKeyBRVNEXMLSDPAFV-RYUDHWBXSA-N
MW363.81 g/mol
LogP-0.09
Rot. Bonds5

About 2-chloro-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]pyridine-4-carboxamide

2-chloro-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]pyridine-4-carboxamide (PubChem CID 56758867) has the molecular formula C15H18ClN7O2 and a molecular weight of 363.81 g/mol. Its IUPAC name is 2-chloro-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]pyridine-4-carboxamide
PubChem CID56758867
Molecular FormulaC15H18ClN7O2
Molecular Weight363.81 g/mol
Exact Mass363.12
IUPAC Name2-chloro-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]pyridine-4-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](n2cc(CNC(=O)c3ccnc(Cl)c3)nn2)CN1
InChIInChI=1S/C15H18ClN7O2/c1-17-15(25)12-5-11(7-19-12)23-8-10(21-22-23)6-20-14(24)9-2-3-18-13(16)4-9/h2-4,8,11-12,19H,5-7H2,1H3,(H,17,25)(H,20,24)/t11-,12-/m0/s1
InChIKeyBRVNEXMLSDPAFV-RYUDHWBXSA-N
XLogP-0.09
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-chloro-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]pyridine-4-carboxamide (CID 56758867) is 2-chloro-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]pyridine-4-carboxamide is CNC(=O)[C@@H]1C[C@H](n2cc(CNC(=O)c3ccnc(Cl)c3)nn2)CN1.
What is the InChIKey of 2-chloro-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]pyridine-4-carboxamide?
The InChIKey is BRVNEXMLSDPAFV-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H18ClN7O2/c1-17-15(25)12-5-11(7-19-12)23-8-10(21-22-23)6-20-14(24)9-2-3-18-13(16)4-9/h2-4,8,11-12,19H,5-7H2,1H3,(H,17,25)(H,20,24)/t11-,12-/m0/s1.
What are the key properties of 2-chloro-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]pyridine-4-carboxamide?
2-chloro-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]pyridine-4-carboxamide has a molecular weight of 363.81 g/mol, XLogP of -0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 56758867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).