tert-butyl 4-[4-chloro-5-[[5-(3,5-difluoro-4-methoxyphenyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate

C27H30ClF2N5O4 — CID 171601265

IUPACtert-butyl 4-[4-chloro-5-[[5-(3,5-difluoro-4-methoxyphenyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1c(F)cc(-c2cnc(NC(=O)c3c(Cl)cnn3C3CCN(C(=O)OC(C)(C)C)CC3)c(C)c2)cc1F
InChIInChI=1S/C27H30ClF2N5O4/c1-15-10-17(16-11-20(29)23(38-5)21(30)12-16)13-31-24(15)33-25(36)22-19(28)14-32-35(22)18-6-8-34(9-7-18)26(37)39-27(2,3)4/h10-14,18H,6-9H2,1-5H3,(H,31,33,36)
InChIKeyHJTXCIGTZQMYKV-UHFFFAOYSA-N
MW562.02 g/mol
LogP6.02
Rot. Bonds5

About tert-butyl 4-[4-chloro-5-[[5-(3,5-difluoro-4-methoxyphenyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-chloro-5-[[5-(3,5-difluoro-4-methoxyphenyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 171601265) has the molecular formula C27H30ClF2N5O4 and a molecular weight of 562.02 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-5-[[5-(3,5-difluoro-4-methoxyphenyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-chloro-5-[[5-(3,5-difluoro-4-methoxyphenyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID171601265
Molecular FormulaC27H30ClF2N5O4
Molecular Weight562.02 g/mol
Exact Mass561.20
IUPAC Nametert-butyl 4-[4-chloro-5-[[5-(3,5-difluoro-4-methoxyphenyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1c(F)cc(-c2cnc(NC(=O)c3c(Cl)cnn3C3CCN(C(=O)OC(C)(C)C)CC3)c(C)c2)cc1F
InChIInChI=1S/C27H30ClF2N5O4/c1-15-10-17(16-11-20(29)23(38-5)21(30)12-16)13-31-24(15)33-25(36)22-19(28)14-32-35(22)18-6-8-34(9-7-18)26(37)39-27(2,3)4/h10-14,18H,6-9H2,1-5H3,(H,31,33,36)
InChIKeyHJTXCIGTZQMYKV-UHFFFAOYSA-N
XLogP6.02
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.02
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[4-chloro-5-[[5-(6-methoxy-3-pyridinyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 171601323
1-(1-acetylpiperidin-4-yl)-4-chloro-N-[3-methyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pyrazole-5-carboxamide
CID 171601470
methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate
CID 156730457
tert-butyl N-[4-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamate
CID 156730448
tert-butyl 4-(6-chloropyrazolo[5,4-b]pyridin-1-yl)piperidine-1-carboxylate
CID 163560176
2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 172876934
tert-butyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46350660
tert-butyl 4-[4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(ethoxycarbonylamino)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 71661053
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-6-phenylindazole-4-carboxylic acid
CID 24746486
tert-butyl 4-[5-(3-chloro-4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate
CID 167794254
tert-butyl 4-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidine-1-carboxylate
CID 87246879
tert-butyl 4-[1-(3-chloro-4-methylphenyl)-4-[(4-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256710

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-5-[[5-(3,5-difluoro-4-methoxyphenyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-chloro-5-[[5-(3,5-difluoro-4-methoxyphenyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 171601265) is tert-butyl 4-[4-chloro-5-[[5-(3,5-difluoro-4-methoxyphenyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-chloro-5-[[5-(3,5-difluoro-4-methoxyphenyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-chloro-5-[[5-(3,5-difluoro-4-methoxyphenyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate is COc1c(F)cc(-c2cnc(NC(=O)c3c(Cl)cnn3C3CCN(C(=O)OC(C)(C)C)CC3)c(C)c2)cc1F.
What is the InChIKey of tert-butyl 4-[4-chloro-5-[[5-(3,5-difluoro-4-methoxyphenyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is HJTXCIGTZQMYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF2N5O4/c1-15-10-17(16-11-20(29)23(38-5)21(30)12-16)13-31-24(15)33-25(36)22-19(28)14-32-35(22)18-6-8-34(9-7-18)26(37)39-27(2,3)4/h10-14,18H,6-9H2,1-5H3,(H,31,33,36).
What are the key properties of tert-butyl 4-[4-chloro-5-[[5-(3,5-difluoro-4-methoxyphenyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-chloro-5-[[5-(3,5-difluoro-4-methoxyphenyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 562.02 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-5-[[5-(3,5-difluoro-4-methoxyphenyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171601265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).