3-cyano-5-fluoro-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide

C22H17F4N5O — CID 177051690

IUPAC3-cyano-5-fluoro-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide
SMILESN#Cc1cc(F)cc(C(=O)N[C@@H]2CCCCn3nc(-c4ccnc(C(F)(F)F)c4)cc32)c1
InChIInChI=1S/C22H17F4N5O/c23-16-8-13(12-27)7-15(9-16)21(32)29-17-3-1-2-6-31-19(17)11-18(30-31)14-4-5-28-20(10-14)22(24,25)26/h4-5,7-11,17H,1-3,6H2,(H,29,32)/t17-/m1/s1
InChIKeyBRWAKVNWZNJTHZ-QGZVFWFLSA-N
MW443.40 g/mol
LogP4.63
Rot. Bonds3

About 3-cyano-5-fluoro-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide

3-cyano-5-fluoro-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide (PubChem CID 177051690) has the molecular formula C22H17F4N5O and a molecular weight of 443.40 g/mol. Its IUPAC name is 3-cyano-5-fluoro-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide.

Molecular Properties

Compound Name3-cyano-5-fluoro-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide
PubChem CID177051690
Molecular FormulaC22H17F4N5O
Molecular Weight443.40 g/mol
Exact Mass443.14
IUPAC Name3-cyano-5-fluoro-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide
SMILESN#Cc1cc(F)cc(C(=O)N[C@@H]2CCCCn3nc(-c4ccnc(C(F)(F)F)c4)cc32)c1
InChIInChI=1S/C22H17F4N5O/c23-16-8-13(12-27)7-15(9-16)21(32)29-17-3-1-2-6-31-19(17)11-18(30-31)14-4-5-28-20(10-14)22(24,25)26/h4-5,7-11,17H,1-3,6H2,(H,29,32)/t17-/m1/s1
InChIKeyBRWAKVNWZNJTHZ-QGZVFWFLSA-N
XLogP4.63
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-fluoro-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide?
The IUPAC name of 3-cyano-5-fluoro-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide (CID 177051690) is 3-cyano-5-fluoro-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide.
What is the SMILES notation for 3-cyano-5-fluoro-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide?
The canonical SMILES for 3-cyano-5-fluoro-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide is N#Cc1cc(F)cc(C(=O)N[C@@H]2CCCCn3nc(-c4ccnc(C(F)(F)F)c4)cc32)c1.
What is the InChIKey of 3-cyano-5-fluoro-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide?
The InChIKey is BRWAKVNWZNJTHZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H17F4N5O/c23-16-8-13(12-27)7-15(9-16)21(32)29-17-3-1-2-6-31-19(17)11-18(30-31)14-4-5-28-20(10-14)22(24,25)26/h4-5,7-11,17H,1-3,6H2,(H,29,32)/t17-/m1/s1.
What are the key properties of 3-cyano-5-fluoro-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide?
3-cyano-5-fluoro-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide has a molecular weight of 443.40 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-fluoro-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide is sourced from PubChem (CID 177051690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).