1-[4-(cyanomethyl)-1-[[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide

C24H28FN7OS — CID 166883001

IUPAC1-[4-(cyanomethyl)-1-[[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide
SMILESCCc1nc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(NC)n4)C(F)C3)cc2)cs1
InChIInChI=1S/C24H28FN7OS/c1-3-21-29-19(15-34-21)17-6-4-16(5-7-17)12-31-11-9-24(8-10-26,20(25)14-31)32-13-18(22(27)33)23(28-2)30-32/h4-7,13,15,20H,3,8-9,11-12,14H2,1-2H3,(H2,27,33)(H,28,30)
InChIKeyIAAHWDAVJLEJFM-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.56
Rot. Bonds8

About 1-[4-(cyanomethyl)-1-[[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-[[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide (PubChem CID 166883001) has the molecular formula C24H28FN7OS and a molecular weight of 481.60 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-[[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide
PubChem CID166883001
Molecular FormulaC24H28FN7OS
Molecular Weight481.60 g/mol
Exact Mass481.21
IUPAC Name1-[4-(cyanomethyl)-1-[[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide
SMILESCCc1nc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(NC)n4)C(F)C3)cc2)cs1
InChIInChI=1S/C24H28FN7OS/c1-3-21-29-19(15-34-21)17-6-4-16(5-7-17)12-31-11-9-24(8-10-26,20(25)14-31)32-13-18(22(27)33)23(28-2)30-32/h4-7,13,15,20H,3,8-9,11-12,14H2,1-2H3,(H2,27,33)(H,28,30)
InChIKeyIAAHWDAVJLEJFM-UHFFFAOYSA-N
XLogP3.56
TPSA112.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.56
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-[[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-[[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide (CID 166883001) is 1-[4-(cyanomethyl)-1-[[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-[[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-[[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide is CCc1nc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(NC)n4)C(F)C3)cc2)cs1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-[[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide?
The InChIKey is IAAHWDAVJLEJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7OS/c1-3-21-29-19(15-34-21)17-6-4-16(5-7-17)12-31-11-9-24(8-10-26,20(25)14-31)32-13-18(22(27)33)23(28-2)30-32/h4-7,13,15,20H,3,8-9,11-12,14H2,1-2H3,(H2,27,33)(H,28,30).
What are the key properties of 1-[4-(cyanomethyl)-1-[[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-[[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 3.56, 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-[[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 166883001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).