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

C22H25FN8O — CID 90343944

IUPAC1-[(3S,4R)-4-cyano-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCc1c(CN2CC[C@@H](C#N)[C@H](n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)C2)cnn1C
InChIInChI=1S/C22H25FN8O/c1-14-16(10-26-29(14)2)11-30-8-7-15(9-24)20(13-30)31-12-19(21(25)32)22(28-31)27-18-5-3-17(23)4-6-18/h3-6,10,12,15,20H,7-8,11,13H2,1-2H3,(H2,25,32)(H,27,28)/t15-,20+/m0/s1
InChIKeyUNFWUMOFMBRIDS-MGPUTAFESA-N
MW436.50 g/mol
LogP2.49
Rot. Bonds6

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

1-[(3S,4R)-4-cyano-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 90343944) has the molecular formula C22H25FN8O and a molecular weight of 436.50 g/mol. Its IUPAC name is 1-[(3S,4R)-4-cyano-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,4R)-4-cyano-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID90343944
Molecular FormulaC22H25FN8O
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC Name1-[(3S,4R)-4-cyano-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCc1c(CN2CC[C@@H](C#N)[C@H](n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)C2)cnn1C
InChIInChI=1S/C22H25FN8O/c1-14-16(10-26-29(14)2)11-30-8-7-15(9-24)20(13-30)31-12-19(21(25)32)22(28-31)27-18-5-3-17(23)4-6-18/h3-6,10,12,15,20H,7-8,11,13H2,1-2H3,(H2,25,32)(H,27,28)/t15-,20+/m0/s1
InChIKeyUNFWUMOFMBRIDS-MGPUTAFESA-N
XLogP2.49
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.49
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-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,4R)-4-cyano-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 90343944) is 1-[(3S,4R)-4-cyano-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,4R)-4-cyano-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,4R)-4-cyano-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is Cc1c(CN2CC[C@@H](C#N)[C@H](n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)C2)cnn1C.
What is the InChIKey of 1-[(3S,4R)-4-cyano-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is UNFWUMOFMBRIDS-MGPUTAFESA-N. The full InChI is InChI=1S/C22H25FN8O/c1-14-16(10-26-29(14)2)11-30-8-7-15(9-24)20(13-30)31-12-19(21(25)32)22(28-31)27-18-5-3-17(23)4-6-18/h3-6,10,12,15,20H,7-8,11,13H2,1-2H3,(H2,25,32)(H,27,28)/t15-,20+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-cyano-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[(3S,4R)-4-cyano-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 436.50 g/mol, XLogP of 2.49, 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-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 90343944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).