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

C22H17F3N6O — CID 66851955

IUPAC4-pyridin-3-yl-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(-c3cccnc3)ccn2)c1)C(F)(F)F
InChIInChI=1S/C22H17F3N6O/c1-14(22(23,24)25)31-13-28-30-20(31)16-4-2-6-18(10-16)29-21(32)19-11-15(7-9-27-19)17-5-3-8-26-12-17/h2-14H,1H3,(H,29,32)/t14-/m0/s1
InChIKeyLMBGTCSOQZKXEM-AWEZNQCLSA-N
MW438.41 g/mol
LogP4.78
Rot. Bonds5

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

4-pyridin-3-yl-N-[3-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide (PubChem CID 66851955) has the molecular formula C22H17F3N6O and a molecular weight of 438.41 g/mol. Its IUPAC name is 4-pyridin-3-yl-N-[3-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-pyridin-3-yl-N-[3-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide
PubChem CID66851955
Molecular FormulaC22H17F3N6O
Molecular Weight438.41 g/mol
Exact Mass438.14
IUPAC Name4-pyridin-3-yl-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(-c3cccnc3)ccn2)c1)C(F)(F)F
InChIInChI=1S/C22H17F3N6O/c1-14(22(23,24)25)31-13-28-30-20(31)16-4-2-6-18(10-16)29-21(32)19-11-15(7-9-27-19)17-5-3-8-26-12-17/h2-14H,1H3,(H,29,32)/t14-/m0/s1
InChIKeyLMBGTCSOQZKXEM-AWEZNQCLSA-N
XLogP4.78
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yl-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-pyridin-3-yl-N-[3-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide (CID 66851955) is 4-pyridin-3-yl-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-pyridin-3-yl-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-pyridin-3-yl-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(-c3cccnc3)ccn2)c1)C(F)(F)F.
What is the InChIKey of 4-pyridin-3-yl-N-[3-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide?
The InChIKey is LMBGTCSOQZKXEM-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H17F3N6O/c1-14(22(23,24)25)31-13-28-30-20(31)16-4-2-6-18(10-16)29-21(32)19-11-15(7-9-27-19)17-5-3-8-26-12-17/h2-14H,1H3,(H,29,32)/t14-/m0/s1.
What are the key properties of 4-pyridin-3-yl-N-[3-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide?
4-pyridin-3-yl-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 438.41 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-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 66851955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).