N-[1-[1-[2-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]acetamide

C29H29F3N6O2 — CID 171683942

IUPACN-[1-[1-[2-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]acetamide
SMILESCc1cc(C(=O)N2CCC(n3cc(NC(=O)Cc4ccccc4Cc4ccc(F)cc4)cn3)CC2)n(C(F)F)n1
InChIInChI=1S/C29H29F3N6O2/c1-19-14-26(38(35-19)29(31)32)28(40)36-12-10-25(11-13-36)37-18-24(17-33-37)34-27(39)16-22-5-3-2-4-21(22)15-20-6-8-23(30)9-7-20/h2-9,14,17-18,25,29H,10-13,15-16H2,1H3,(H,34,39)
InChIKeyUZDVAISXBJZSBD-UHFFFAOYSA-N
MW550.59 g/mol
LogP5.17
Rot. Bonds8

About N-[1-[1-[2-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]acetamide

N-[1-[1-[2-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]acetamide (PubChem CID 171683942) has the molecular formula C29H29F3N6O2 and a molecular weight of 550.59 g/mol. Its IUPAC name is N-[1-[1-[2-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[1-[1-[2-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]acetamide
PubChem CID171683942
Molecular FormulaC29H29F3N6O2
Molecular Weight550.59 g/mol
Exact Mass550.23
IUPAC NameN-[1-[1-[2-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]acetamide
SMILESCc1cc(C(=O)N2CCC(n3cc(NC(=O)Cc4ccccc4Cc4ccc(F)cc4)cn3)CC2)n(C(F)F)n1
InChIInChI=1S/C29H29F3N6O2/c1-19-14-26(38(35-19)29(31)32)28(40)36-12-10-25(11-13-36)37-18-24(17-33-37)34-27(39)16-22-5-3-2-4-21(22)15-20-6-8-23(30)9-7-20/h2-9,14,17-18,25,29H,10-13,15-16H2,1H3,(H,34,39)
InChIKeyUZDVAISXBJZSBD-UHFFFAOYSA-N
XLogP5.17
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(difluoromethyl)-N-[1-[1-[4-[(4-fluorophenyl)methyl]benzoyl]piperidin-4-yl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 171682994
N-[1-[1-[3-(3,5-difluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]pyrazol-4-yl]-3-(4-fluorophenyl)-2-methylpropanamide
CID 171685269
2-(4-fluoro-2-methoxyphenyl)-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide
CID 171683606
2-(4-chloro-3-fluorophenyl)-N-[1-[1-(4-phenoxybenzoyl)piperidin-4-yl]pyrazol-4-yl]acetamide
CID 171684901
2-[1-(4-fluorophenyl)pyrazol-3-yl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]acetamide
CID 166249171
2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[1-[1-[5-(4-chlorophenyl)furan-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]acetamide
CID 171683190
N-[1-[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]pyrazol-4-yl]-4-[4-(trifluoromethyl)phenyl]butanamide
CID 171681199
N-[1-(oxan-4-yl)pyrazol-4-yl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 71810230
2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]acetamide
CID 167752647
2-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 130423239
N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 7935481
N-[1-(1-chloropiperidin-4-yl)pyrazol-4-yl]acetamide
CID 130377121

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[2-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]acetamide?
The IUPAC name of N-[1-[1-[2-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]acetamide (CID 171683942) is N-[1-[1-[2-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]acetamide.
What is the SMILES notation for N-[1-[1-[2-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]acetamide?
The canonical SMILES for N-[1-[1-[2-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]acetamide is Cc1cc(C(=O)N2CCC(n3cc(NC(=O)Cc4ccccc4Cc4ccc(F)cc4)cn3)CC2)n(C(F)F)n1.
What is the InChIKey of N-[1-[1-[2-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]acetamide?
The InChIKey is UZDVAISXBJZSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O2/c1-19-14-26(38(35-19)29(31)32)28(40)36-12-10-25(11-13-36)37-18-24(17-33-37)34-27(39)16-22-5-3-2-4-21(22)15-20-6-8-23(30)9-7-20/h2-9,14,17-18,25,29H,10-13,15-16H2,1H3,(H,34,39).
What are the key properties of N-[1-[1-[2-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]acetamide?
N-[1-[1-[2-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]acetamide has a molecular weight of 550.59 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[2-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-2-[2-[(4-fluorophenyl)methyl]phenyl]acetamide is sourced from PubChem (CID 171683942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).