N-[2-(5-cyano-1-methylpyrazol-4-yl)-2-(4-cyclopropyl-1,3-thiazol-2-yl)propyl]-2-(2,4-difluorophenyl)tetrazole-5-carboxamide

C22H19F2N9OS — CID 178118286

IUPACN-[2-(5-cyano-1-methylpyrazol-4-yl)-2-(4-cyclopropyl-1,3-thiazol-2-yl)propyl]-2-(2,4-difluorophenyl)tetrazole-5-carboxamide
SMILESCn1ncc(C(C)(CNC(=O)c2nnn(-c3ccc(F)cc3F)n2)c2nc(C3CC3)cs2)c1C#N
InChIInChI=1S/C22H19F2N9OS/c1-22(14-9-27-32(2)18(14)8-25,21-28-16(10-35-21)12-3-4-12)11-26-20(34)19-29-31-33(30-19)17-6-5-13(23)7-15(17)24/h5-7,9-10,12H,3-4,11H2,1-2H3,(H,26,34)
InChIKeyZRSJKLCOPIRSJH-UHFFFAOYSA-N
MW495.52 g/mol
LogP2.62
Rot. Bonds7

About N-[2-(5-cyano-1-methylpyrazol-4-yl)-2-(4-cyclopropyl-1,3-thiazol-2-yl)propyl]-2-(2,4-difluorophenyl)tetrazole-5-carboxamide

N-[2-(5-cyano-1-methylpyrazol-4-yl)-2-(4-cyclopropyl-1,3-thiazol-2-yl)propyl]-2-(2,4-difluorophenyl)tetrazole-5-carboxamide (PubChem CID 178118286) has the molecular formula C22H19F2N9OS and a molecular weight of 495.52 g/mol. Its IUPAC name is N-[2-(5-cyano-1-methylpyrazol-4-yl)-2-(4-cyclopropyl-1,3-thiazol-2-yl)propyl]-2-(2,4-difluorophenyl)tetrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(5-cyano-1-methylpyrazol-4-yl)-2-(4-cyclopropyl-1,3-thiazol-2-yl)propyl]-2-(2,4-difluorophenyl)tetrazole-5-carboxamide
PubChem CID178118286
Molecular FormulaC22H19F2N9OS
Molecular Weight495.52 g/mol
Exact Mass495.14
IUPAC NameN-[2-(5-cyano-1-methylpyrazol-4-yl)-2-(4-cyclopropyl-1,3-thiazol-2-yl)propyl]-2-(2,4-difluorophenyl)tetrazole-5-carboxamide
SMILESCn1ncc(C(C)(CNC(=O)c2nnn(-c3ccc(F)cc3F)n2)c2nc(C3CC3)cs2)c1C#N
InChIInChI=1S/C22H19F2N9OS/c1-22(14-9-27-32(2)18(14)8-25,21-28-16(10-35-21)12-3-4-12)11-26-20(34)19-29-31-33(30-19)17-6-5-13(23)7-15(17)24/h5-7,9-10,12H,3-4,11H2,1-2H3,(H,26,34)
InChIKeyZRSJKLCOPIRSJH-UHFFFAOYSA-N
XLogP2.62
TPSA127.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-(4-cyano-1,3-thiazol-2-yl)-2-(1-methylpyrazol-4-yl)propyl]-2-(2,4-difluorophenyl)tetrazole-5-carboxamide
CID 177043584
N-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-(5-methoxy-1-methylpyrazol-4-yl)propyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 178118267
N-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-(5-methoxy-1-methylpyrazol-4-yl)propyl]-5-(2,6-difluoro-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide
CID 178118273
N-[2-(6-cyclopropyl-2-pyridinyl)-2-(1-methylpyrazol-4-yl)propyl]-1-(2,4-difluorophenyl)triazole-4-carboxamide
CID 171488960
2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-(5-methoxy-1-methylpyrazol-4-yl)propanenitrile
CID 178118288
N-[2-(4-chloro-1,3-thiazol-2-yl)-2-(1-methylpyrazol-4-yl)propyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 168934073
N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-(2,4-difluorophenyl)sulfonyl-2-methylpropanamide
CID 58198380
2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-5-fluorobenzonitrile
CID 63669213
5-cyclopropyl-1-(2,4-difluorophenyl)pyrazole-4-carboxylic acid
CID 28606361
N-(3-cyclobutyl-1-methylpyrazol-5-yl)-1-(2,4-difluorophenyl)-5-methylpyrazole-3-carboxamide
CID 99632374
4-[[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]methyl]-3-fluorobenzoic acid
CID 138032529
5-[(2,4-difluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630662

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-cyano-1-methylpyrazol-4-yl)-2-(4-cyclopropyl-1,3-thiazol-2-yl)propyl]-2-(2,4-difluorophenyl)tetrazole-5-carboxamide?
The IUPAC name of N-[2-(5-cyano-1-methylpyrazol-4-yl)-2-(4-cyclopropyl-1,3-thiazol-2-yl)propyl]-2-(2,4-difluorophenyl)tetrazole-5-carboxamide (CID 178118286) is N-[2-(5-cyano-1-methylpyrazol-4-yl)-2-(4-cyclopropyl-1,3-thiazol-2-yl)propyl]-2-(2,4-difluorophenyl)tetrazole-5-carboxamide.
What is the SMILES notation for N-[2-(5-cyano-1-methylpyrazol-4-yl)-2-(4-cyclopropyl-1,3-thiazol-2-yl)propyl]-2-(2,4-difluorophenyl)tetrazole-5-carboxamide?
The canonical SMILES for N-[2-(5-cyano-1-methylpyrazol-4-yl)-2-(4-cyclopropyl-1,3-thiazol-2-yl)propyl]-2-(2,4-difluorophenyl)tetrazole-5-carboxamide is Cn1ncc(C(C)(CNC(=O)c2nnn(-c3ccc(F)cc3F)n2)c2nc(C3CC3)cs2)c1C#N.
What is the InChIKey of N-[2-(5-cyano-1-methylpyrazol-4-yl)-2-(4-cyclopropyl-1,3-thiazol-2-yl)propyl]-2-(2,4-difluorophenyl)tetrazole-5-carboxamide?
The InChIKey is ZRSJKLCOPIRSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N9OS/c1-22(14-9-27-32(2)18(14)8-25,21-28-16(10-35-21)12-3-4-12)11-26-20(34)19-29-31-33(30-19)17-6-5-13(23)7-15(17)24/h5-7,9-10,12H,3-4,11H2,1-2H3,(H,26,34).
What are the key properties of N-[2-(5-cyano-1-methylpyrazol-4-yl)-2-(4-cyclopropyl-1,3-thiazol-2-yl)propyl]-2-(2,4-difluorophenyl)tetrazole-5-carboxamide?
N-[2-(5-cyano-1-methylpyrazol-4-yl)-2-(4-cyclopropyl-1,3-thiazol-2-yl)propyl]-2-(2,4-difluorophenyl)tetrazole-5-carboxamide has a molecular weight of 495.52 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-cyano-1-methylpyrazol-4-yl)-2-(4-cyclopropyl-1,3-thiazol-2-yl)propyl]-2-(2,4-difluorophenyl)tetrazole-5-carboxamide is sourced from PubChem (CID 178118286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).