3-amino-N-[6-[3-(4H-azepin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide

C22H17F3N6O — CID 143484546

IUPAC3-amino-N-[6-[3-(4H-azepin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide
SMILESNc1cccc(C(=O)Nc2ccc(-n3nc(C4=CCC=CN=C4)cc3C(F)(F)F)nc2)c1
InChIInChI=1S/C22H17F3N6O/c23-22(24,25)19-11-18(15-4-1-2-9-27-12-15)30-31(19)20-8-7-17(13-28-20)29-21(32)14-5-3-6-16(26)10-14/h2-13H,1,26H2,(H,29,32)
InChIKeyNYUDOWBFDSBDKF-UHFFFAOYSA-N
MW438.41 g/mol
LogP4.49
Rot. Bonds4

About 3-amino-N-[6-[3-(4H-azepin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide

3-amino-N-[6-[3-(4H-azepin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide (PubChem CID 143484546) has the molecular formula C22H17F3N6O and a molecular weight of 438.41 g/mol. Its IUPAC name is 3-amino-N-[6-[3-(4H-azepin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-amino-N-[6-[3-(4H-azepin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide
PubChem CID143484546
Molecular FormulaC22H17F3N6O
Molecular Weight438.41 g/mol
Exact Mass438.14
IUPAC Name3-amino-N-[6-[3-(4H-azepin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide
SMILESNc1cccc(C(=O)Nc2ccc(-n3nc(C4=CCC=CN=C4)cc3C(F)(F)F)nc2)c1
InChIInChI=1S/C22H17F3N6O/c23-22(24,25)19-11-18(15-4-1-2-9-27-12-15)30-31(19)20-8-7-17(13-28-20)29-21(32)14-5-3-6-16(26)10-14/h2-13H,1,26H2,(H,29,32)
InChIKeyNYUDOWBFDSBDKF-UHFFFAOYSA-N
XLogP4.49
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[6-[3-(4H-azepin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide?
The IUPAC name of 3-amino-N-[6-[3-(4H-azepin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide (CID 143484546) is 3-amino-N-[6-[3-(4H-azepin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-amino-N-[6-[3-(4H-azepin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-amino-N-[6-[3-(4H-azepin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide is Nc1cccc(C(=O)Nc2ccc(-n3nc(C4=CCC=CN=C4)cc3C(F)(F)F)nc2)c1.
What is the InChIKey of 3-amino-N-[6-[3-(4H-azepin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide?
The InChIKey is NYUDOWBFDSBDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O/c23-22(24,25)19-11-18(15-4-1-2-9-27-12-15)30-31(19)20-8-7-17(13-28-20)29-21(32)14-5-3-6-16(26)10-14/h2-13H,1,26H2,(H,29,32).
What are the key properties of 3-amino-N-[6-[3-(4H-azepin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide?
3-amino-N-[6-[3-(4H-azepin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide has a molecular weight of 438.41 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[6-[3-(4H-azepin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 143484546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).