2-chloro-6-(1-cyanocyclopropyl)-N-[(1S)-1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]pyridine-4-carboxamide

C19H14ClN9O — CID 166838758

About 2-chloro-6-(1-cyanocyclopropyl)-N-[(1S)-1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]pyridine-4-carboxamide

2-chloro-6-(1-cyanocyclopropyl)-N-[(1S)-1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]pyridine-4-carboxamide (PubChem CID 166838758) has the molecular formula C19H14ClN9O and a molecular weight of 419.84 g/mol. Its IUPAC name is 2-chloro-6-(1-cyanocyclopropyl)-N-[(1S)-1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-(1-cyanocyclopropyl)-N-[(1S)-1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]pyridine-4-carboxamide
• PubChem CID: 166838758
• Molecular Formula: C19H14ClN9O
• Molecular Weight: 419.84 g/mol
• Exact Mass: 419.10
• IUPAC Name: 2-chloro-6-(1-cyanocyclopropyl)-N-[(1S)-1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]pyridine-4-carboxamide
• SMILES: C[C@H](NC(=O)c1cc(Cl)nc(C2(C#N)CC2)c1)c1ncnn1-c1cc(C#N)ncn1
• InChI: InChI=1S/C19H14ClN9O/c1-11(17-25-10-26-29(17)16-6-13(7-21)23-9-24-16)27-18(30)12-4-14(28-15(20)5-12)19(8-22)2-3-19/h4-6,9-11H,2-3H2,1H3,(H,27,30)/t11-/m0/s1
• InChIKey: YGNOYUNFJWRQNX-NSHDSACASA-N
• XLogP: 2.02
• TPSA: 146.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.84
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(1-cyanocyclopropyl)-N-[(1S)-1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]pyridine-4-carboxamide?

The IUPAC name of 2-chloro-6-(1-cyanocyclopropyl)-N-[(1S)-1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]pyridine-4-carboxamide (CID 166838758) is 2-chloro-6-(1-cyanocyclopropyl)-N-[(1S)-1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-chloro-6-(1-cyanocyclopropyl)-N-[(1S)-1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]pyridine-4-carboxamide?

The canonical SMILES for 2-chloro-6-(1-cyanocyclopropyl)-N-[(1S)-1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]pyridine-4-carboxamide is C[C@H](NC(=O)c1cc(Cl)nc(C2(C#N)CC2)c1)c1ncnn1-c1cc(C#N)ncn1.

What is the InChIKey of 2-chloro-6-(1-cyanocyclopropyl)-N-[(1S)-1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]pyridine-4-carboxamide?

The InChIKey is YGNOYUNFJWRQNX-NSHDSACASA-N. The full InChI is InChI=1S/C19H14ClN9O/c1-11(17-25-10-26-29(17)16-6-13(7-21)23-9-24-16)27-18(30)12-4-14(28-15(20)5-12)19(8-22)2-3-19/h4-6,9-11H,2-3H2,1H3,(H,27,30)/t11-/m0/s1.

What are the key properties of 2-chloro-6-(1-cyanocyclopropyl)-N-[(1S)-1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]pyridine-4-carboxamide?

2-chloro-6-(1-cyanocyclopropyl)-N-[(1S)-1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]pyridine-4-carboxamide has a molecular weight of 419.84 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-(1-cyanocyclopropyl)-N-[(1S)-1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 166838758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).