methyl 5-chloro-1-[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-7-carboxylate

C25H27ClFN3O4 — CID 67404482

IUPACmethyl 5-chloro-1-[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-7-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2cnn(C3(c4ccc(F)cc4)CCN(C(=O)OC(C)(C)C)CC3)c12
InChIInChI=1S/C25H27ClFN3O4/c1-24(2,3)34-23(32)29-11-9-25(10-12-29,17-5-7-19(27)8-6-17)30-21-16(15-28-30)13-18(26)14-20(21)22(31)33-4/h5-8,13-15H,9-12H2,1-4H3
InChIKeyNAWFVAXWIKKOBA-UHFFFAOYSA-N
MW487.96 g/mol
LogP5.39
Rot. Bonds3

About methyl 5-chloro-1-[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-7-carboxylate

methyl 5-chloro-1-[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-7-carboxylate (PubChem CID 67404482) has the molecular formula C25H27ClFN3O4 and a molecular weight of 487.96 g/mol. Its IUPAC name is methyl 5-chloro-1-[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-1-[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-7-carboxylate
PubChem CID67404482
Molecular FormulaC25H27ClFN3O4
Molecular Weight487.96 g/mol
Exact Mass487.17
IUPAC Namemethyl 5-chloro-1-[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-7-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2cnn(C3(c4ccc(F)cc4)CCN(C(=O)OC(C)(C)C)CC3)c12
InChIInChI=1S/C25H27ClFN3O4/c1-24(2,3)34-23(32)29-11-9-25(10-12-29,17-5-7-19(27)8-6-17)30-21-16(15-28-30)13-18(26)14-20(21)22(31)33-4/h5-8,13-15H,9-12H2,1-4H3
InChIKeyNAWFVAXWIKKOBA-UHFFFAOYSA-N
XLogP5.39
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.96
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-chloro-1-[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-7-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 68841540
4-[(5-fluoro-2-pyridinyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 135397639
tert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate
CID 139511949
tert-butyl 4-[4-[(4-fluorophenyl)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 22599961
tert-butyl 4-cyano-4-[(5-fluoro-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 59322301
tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
CID 122503159
tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1,4-dioxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 87716165
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 67401100
tert-butyl 4-indazol-1-yl-4-(2-oxoethyl)piperidine-1-carboxylate
CID 178043266
1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate
CID 139524373
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-1-[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-7-carboxylate?
The IUPAC name of methyl 5-chloro-1-[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-7-carboxylate (CID 67404482) is methyl 5-chloro-1-[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-7-carboxylate.
What is the SMILES notation for methyl 5-chloro-1-[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-7-carboxylate?
The canonical SMILES for methyl 5-chloro-1-[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-7-carboxylate is COC(=O)c1cc(Cl)cc2cnn(C3(c4ccc(F)cc4)CCN(C(=O)OC(C)(C)C)CC3)c12.
What is the InChIKey of methyl 5-chloro-1-[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-7-carboxylate?
The InChIKey is NAWFVAXWIKKOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O4/c1-24(2,3)34-23(32)29-11-9-25(10-12-29,17-5-7-19(27)8-6-17)30-21-16(15-28-30)13-18(26)14-20(21)22(31)33-4/h5-8,13-15H,9-12H2,1-4H3.
What are the key properties of methyl 5-chloro-1-[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-7-carboxylate?
methyl 5-chloro-1-[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-7-carboxylate has a molecular weight of 487.96 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-1-[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-7-carboxylate is sourced from PubChem (CID 67404482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).