1-[4-(cyanomethyl)-1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C23H21F4N7O — CID 71537647

IUPAC1-[4-(cyanomethyl)-1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2cncc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H21F4N7O/c24-16-1-3-17(4-2-16)31-21-19(20(29)35)14-34(32-21)22(5-8-28)6-9-33(10-7-22)18-11-15(12-30-13-18)23(25,26)27/h1-4,11-14H,5-7,9-10H2,(H2,29,35)(H,31,32)
InChIKeyQFAZMYOHCSISHN-UHFFFAOYSA-N
MW487.46 g/mol
LogP4.19
Rot. Bonds6

About 1-[4-(cyanomethyl)-1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 71537647) has the molecular formula C23H21F4N7O and a molecular weight of 487.46 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID71537647
Molecular FormulaC23H21F4N7O
Molecular Weight487.46 g/mol
Exact Mass487.17
IUPAC Name1-[4-(cyanomethyl)-1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2cncc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H21F4N7O/c24-16-1-3-17(4-2-16)31-21-19(20(29)35)14-34(32-21)22(5-8-28)6-9-33(10-7-22)18-11-15(12-30-13-18)23(25,26)27/h1-4,11-14H,5-7,9-10H2,(H2,29,35)(H,31,32)
InChIKeyQFAZMYOHCSISHN-UHFFFAOYSA-N
XLogP4.19
TPSA112.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 135567108
CID 135567108
CID 11989102
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CID 53482432
CID 53482432
CID 53482435
CID 53482435
CID 71506864
CID 71506864
CID 71534524
CID 71534524
CID 71534525
CID 71534525
CID 71534526
CID 71534526
CID 71534527
CID 71534527
CID 71534528
CID 71534528
CID 71535120
CID 71535120
CID 71535410
CID 71535410

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 71537647) is 1-[4-(cyanomethyl)-1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2cncc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is QFAZMYOHCSISHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N7O/c24-16-1-3-17(4-2-16)31-21-19(20(29)35)14-34(32-21)22(5-8-28)6-9-33(10-7-22)18-11-15(12-30-13-18)23(25,26)27/h1-4,11-14H,5-7,9-10H2,(H2,29,35)(H,31,32).
What are the key properties of 1-[4-(cyanomethyl)-1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 487.46 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-[5-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 71537647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).