tert-butyl 4-[4-chloro-5-[[5-(6-methoxy-3-pyridinyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate

C26H31ClN6O4 — CID 171601323

IUPACtert-butyl 4-[4-chloro-5-[[5-(6-methoxy-3-pyridinyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2cnc(NC(=O)c3c(Cl)cnn3C3CCN(C(=O)OC(C)(C)C)CC3)c(C)c2)cn1
InChIInChI=1S/C26H31ClN6O4/c1-16-12-18(17-6-7-21(36-5)28-13-17)14-29-23(16)31-24(34)22-20(27)15-30-33(22)19-8-10-32(11-9-19)25(35)37-26(2,3)4/h6-7,12-15,19H,8-11H2,1-5H3,(H,29,31,34)
InChIKeyKAQMVJXHJMFNMX-UHFFFAOYSA-N
MW527.03 g/mol
LogP5.13
Rot. Bonds5

About tert-butyl 4-[4-chloro-5-[[5-(6-methoxy-3-pyridinyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-chloro-5-[[5-(6-methoxy-3-pyridinyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 171601323) has the molecular formula C26H31ClN6O4 and a molecular weight of 527.03 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-5-[[5-(6-methoxy-3-pyridinyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-chloro-5-[[5-(6-methoxy-3-pyridinyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID171601323
Molecular FormulaC26H31ClN6O4
Molecular Weight527.03 g/mol
Exact Mass526.21
IUPAC Nametert-butyl 4-[4-chloro-5-[[5-(6-methoxy-3-pyridinyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2cnc(NC(=O)c3c(Cl)cnn3C3CCN(C(=O)OC(C)(C)C)CC3)c(C)c2)cn1
InChIInChI=1S/C26H31ClN6O4/c1-16-12-18(17-6-7-21(36-5)28-13-17)14-29-23(16)31-24(34)22-20(27)15-30-33(22)19-8-10-32(11-9-19)25(35)37-26(2,3)4/h6-7,12-15,19H,8-11H2,1-5H3,(H,29,31,34)
InChIKeyKAQMVJXHJMFNMX-UHFFFAOYSA-N
XLogP5.13
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.03
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-chloro-5-[[5-(6-methoxy-3-pyridinyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
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-[5-(3-chloro-4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate
CID 167794254
tert-butyl 4-(6-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154620521
tert-butyl 4-(6-chloropyrazolo[5,4-b]pyridin-1-yl)piperidine-1-carboxylate
CID 163560176
tert-butyl 9-(3-chloro-6-methoxypyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 146602552
tert-butyl 4-[1-(3-chloro-4-methylphenyl)-4-[(4-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256710
tert-butyl 4-[5-(6-fluoro-1H-indol-3-yl)indazol-1-yl]piperidine-1-carboxylate
CID 118382763
tert-butyl (3S)-3-[[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 90168703
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-5-carboxylate
CID 118378622

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-5-[[5-(6-methoxy-3-pyridinyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-chloro-5-[[5-(6-methoxy-3-pyridinyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 171601323) is tert-butyl 4-[4-chloro-5-[[5-(6-methoxy-3-pyridinyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-chloro-5-[[5-(6-methoxy-3-pyridinyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-chloro-5-[[5-(6-methoxy-3-pyridinyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate is COc1ccc(-c2cnc(NC(=O)c3c(Cl)cnn3C3CCN(C(=O)OC(C)(C)C)CC3)c(C)c2)cn1.
What is the InChIKey of tert-butyl 4-[4-chloro-5-[[5-(6-methoxy-3-pyridinyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is KAQMVJXHJMFNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O4/c1-16-12-18(17-6-7-21(36-5)28-13-17)14-29-23(16)31-24(34)22-20(27)15-30-33(22)19-8-10-32(11-9-19)25(35)37-26(2,3)4/h6-7,12-15,19H,8-11H2,1-5H3,(H,29,31,34).
What are the key properties of tert-butyl 4-[4-chloro-5-[[5-(6-methoxy-3-pyridinyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-chloro-5-[[5-(6-methoxy-3-pyridinyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 527.03 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-5-[[5-(6-methoxy-3-pyridinyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171601323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).