1-[4-(cyanomethyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

C21H23FN8OS — CID 89462226

IUPAC1-[4-(cyanomethyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESCc1ncc(CN2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccnc(F)c4)n3)CC2)s1
InChIInChI=1S/C21H23FN8OS/c1-14-26-11-16(32-14)12-29-8-4-21(3-6-23,5-9-29)30-13-17(19(24)31)20(28-30)27-15-2-7-25-18(22)10-15/h2,7,10-11,13H,3-5,8-9,12H2,1H3,(H2,24,31)(H,25,27,28)
InChIKeyFSVRSMIIRDQJKV-UHFFFAOYSA-N
MW454.54 g/mol
LogP2.93
Rot. Bonds7

About 1-[4-(cyanomethyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 89462226) has the molecular formula C21H23FN8OS and a molecular weight of 454.54 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID89462226
Molecular FormulaC21H23FN8OS
Molecular Weight454.54 g/mol
Exact Mass454.17
IUPAC Name1-[4-(cyanomethyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESCc1ncc(CN2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccnc(F)c4)n3)CC2)s1
InChIInChI=1S/C21H23FN8OS/c1-14-26-11-16(32-14)12-29-8-4-21(3-6-23,5-9-29)30-13-17(19(24)31)20(28-30)27-15-2-7-25-18(22)10-15/h2,7,10-11,13H,3-5,8-9,12H2,1H3,(H2,24,31)(H,25,27,28)
InChIKeyFSVRSMIIRDQJKV-UHFFFAOYSA-N
XLogP2.93
TPSA125.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 89462226) is 1-[4-(cyanomethyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is Cc1ncc(CN2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccnc(F)c4)n3)CC2)s1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is FSVRSMIIRDQJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN8OS/c1-14-26-11-16(32-14)12-29-8-4-21(3-6-23,5-9-29)30-13-17(19(24)31)20(28-30)27-15-2-7-25-18(22)10-15/h2,7,10-11,13H,3-5,8-9,12H2,1H3,(H2,24,31)(H,25,27,28).
What are the key properties of 1-[4-(cyanomethyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 454.54 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89462226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).