4-(6-cyclopropyl-3-pyridinyl)-N-[3-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide

C25H21F3N6O — CID 58103035

IUPAC4-(6-cyclopropyl-3-pyridinyl)-N-[3-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide
SMILESC[C@H](n1cnnc1-c1cccc(NC(=O)c2cc(-c3ccc(C4CC4)nc3)ccn2)c1)C(F)(F)F
InChIInChI=1S/C25H21F3N6O/c1-15(25(26,27)28)34-14-31-33-23(34)18-3-2-4-20(11-18)32-24(35)22-12-17(9-10-29-22)19-7-8-21(30-13-19)16-5-6-16/h2-4,7-16H,5-6H2,1H3,(H,32,35)/t15-/m0/s1
InChIKeyVWUVSQBHGIBXRT-HNNXBMFYSA-N
MW478.48 g/mol
LogP5.66
Rot. Bonds6

About 4-(6-cyclopropyl-3-pyridinyl)-N-[3-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide

4-(6-cyclopropyl-3-pyridinyl)-N-[3-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide (PubChem CID 58103035) has the molecular formula C25H21F3N6O and a molecular weight of 478.48 g/mol. Its IUPAC name is 4-(6-cyclopropyl-3-pyridinyl)-N-[3-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(6-cyclopropyl-3-pyridinyl)-N-[3-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide
PubChem CID58103035
Molecular FormulaC25H21F3N6O
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC Name4-(6-cyclopropyl-3-pyridinyl)-N-[3-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide
SMILESC[C@H](n1cnnc1-c1cccc(NC(=O)c2cc(-c3ccc(C4CC4)nc3)ccn2)c1)C(F)(F)F
InChIInChI=1S/C25H21F3N6O/c1-15(25(26,27)28)34-14-31-33-23(34)18-3-2-4-20(11-18)32-24(35)22-12-17(9-10-29-22)19-7-8-21(30-13-19)16-5-6-16/h2-4,7-16H,5-6H2,1H3,(H,32,35)/t15-/m0/s1
InChIKeyVWUVSQBHGIBXRT-HNNXBMFYSA-N
XLogP5.66
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.48
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(6-cyclopropyl-3-pyridinyl)-N-[3-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 4-(6-cyclopropyl-3-pyridinyl)-N-[3-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide (CID 58103035) is 4-(6-cyclopropyl-3-pyridinyl)-N-[3-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-(6-cyclopropyl-3-pyridinyl)-N-[3-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 4-(6-cyclopropyl-3-pyridinyl)-N-[3-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide is C[C@H](n1cnnc1-c1cccc(NC(=O)c2cc(-c3ccc(C4CC4)nc3)ccn2)c1)C(F)(F)F.
What is the InChIKey of 4-(6-cyclopropyl-3-pyridinyl)-N-[3-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide?
The InChIKey is VWUVSQBHGIBXRT-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H21F3N6O/c1-15(25(26,27)28)34-14-31-33-23(34)18-3-2-4-20(11-18)32-24(35)22-12-17(9-10-29-22)19-7-8-21(30-13-19)16-5-6-16/h2-4,7-16H,5-6H2,1H3,(H,32,35)/t15-/m0/s1.
What are the key properties of 4-(6-cyclopropyl-3-pyridinyl)-N-[3-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide?
4-(6-cyclopropyl-3-pyridinyl)-N-[3-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide has a molecular weight of 478.48 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-cyclopropyl-3-pyridinyl)-N-[3-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 58103035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).