1-[(3S,4R)-4-cyano-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C21H22FN7OS — CID 90348934

IUPAC1-[(3S,4R)-4-cyano-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCc1ncc(CN2CC[C@@H](C#N)[C@H](n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)C2)s1
InChIInChI=1S/C21H22FN7OS/c1-13-25-9-17(31-13)10-28-7-6-14(8-23)19(12-28)29-11-18(20(24)30)21(27-29)26-16-4-2-15(22)3-5-16/h2-5,9,11,14,19H,6-7,10,12H2,1H3,(H2,24,30)(H,26,27)/t14-,19+/m0/s1
InChIKeyBZQLGPPSAINBEJ-IFXJQAMLSA-N
MW439.52 g/mol
LogP3.22
Rot. Bonds6

About 1-[(3S,4R)-4-cyano-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[(3S,4R)-4-cyano-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 90348934) has the molecular formula C21H22FN7OS and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[(3S,4R)-4-cyano-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,4R)-4-cyano-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID90348934
Molecular FormulaC21H22FN7OS
Molecular Weight439.52 g/mol
Exact Mass439.16
IUPAC Name1-[(3S,4R)-4-cyano-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCc1ncc(CN2CC[C@@H](C#N)[C@H](n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)C2)s1
InChIInChI=1S/C21H22FN7OS/c1-13-25-9-17(31-13)10-28-7-6-14(8-23)19(12-28)29-11-18(20(24)30)21(27-29)26-16-4-2-15(22)3-5-16/h2-5,9,11,14,19H,6-7,10,12H2,1H3,(H2,24,30)(H,26,27)/t14-,19+/m0/s1
InChIKeyBZQLGPPSAINBEJ-IFXJQAMLSA-N
XLogP3.22
TPSA112.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-cyano-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,4R)-4-cyano-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 90348934) is 1-[(3S,4R)-4-cyano-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,4R)-4-cyano-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,4R)-4-cyano-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is Cc1ncc(CN2CC[C@@H](C#N)[C@H](n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)C2)s1.
What is the InChIKey of 1-[(3S,4R)-4-cyano-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is BZQLGPPSAINBEJ-IFXJQAMLSA-N. The full InChI is InChI=1S/C21H22FN7OS/c1-13-25-9-17(31-13)10-28-7-6-14(8-23)19(12-28)29-11-18(20(24)30)21(27-29)26-16-4-2-15(22)3-5-16/h2-5,9,11,14,19H,6-7,10,12H2,1H3,(H2,24,30)(H,26,27)/t14-,19+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-cyano-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[(3S,4R)-4-cyano-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-cyano-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 90348934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).