1-[4-(cyanomethyl)-1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C23H22F3N7O2 — CID 71538220

IUPAC1-[4-(cyanomethyl)-1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2ccc(OC(F)F)cn2)CC1
InChIInChI=1S/C23H22F3N7O2/c24-15-1-3-16(4-2-15)30-21-18(20(28)34)14-33(31-21)23(7-10-27)8-11-32(12-9-23)19-6-5-17(13-29-19)35-22(25)26/h1-6,13-14,22H,7-9,11-12H2,(H2,28,34)(H,30,31)
InChIKeyVYNBBCDWCQCSPP-UHFFFAOYSA-N
MW485.47 g/mol
LogP3.77
Rot. Bonds8

About 1-[4-(cyanomethyl)-1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 71538220) has the molecular formula C23H22F3N7O2 and a molecular weight of 485.47 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID71538220
Molecular FormulaC23H22F3N7O2
Molecular Weight485.47 g/mol
Exact Mass485.18
IUPAC Name1-[4-(cyanomethyl)-1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2ccc(OC(F)F)cn2)CC1
InChIInChI=1S/C23H22F3N7O2/c24-15-1-3-16(4-2-15)30-21-18(20(28)34)14-33(31-21)23(7-10-27)8-11-32(12-9-23)19-6-5-17(13-29-19)35-22(25)26/h1-6,13-14,22H,7-9,11-12H2,(H2,28,34)(H,30,31)
InChIKeyVYNBBCDWCQCSPP-UHFFFAOYSA-N
XLogP3.77
TPSA122.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 71538220) is 1-[4-(cyanomethyl)-1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2ccc(OC(F)F)cn2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is VYNBBCDWCQCSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O2/c24-15-1-3-16(4-2-15)30-21-18(20(28)34)14-33(31-21)23(7-10-27)8-11-32(12-9-23)19-6-5-17(13-29-19)35-22(25)26/h1-6,13-14,22H,7-9,11-12H2,(H2,28,34)(H,30,31).
What are the key properties of 1-[4-(cyanomethyl)-1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 485.47 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 71538220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).