tert-butyl 4-[3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-4-fluoropiperidine-1-carboxylate

C32H36F2N6O4 — CID 134328422

IUPACtert-butyl 4-[3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-4-fluoropiperidine-1-carboxylate
SMILESCOc1cc2ncc(-n3cc(-c4cc(C(=O)NC5CC5)c(F)cc4C)cn3)n2cc1C1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H36F2N6O4/c1-19-12-25(33)23(29(41)37-21-6-7-21)13-22(19)20-15-36-40(17-20)28-16-35-27-14-26(43-5)24(18-39(27)28)32(34)8-10-38(11-9-32)30(42)44-31(2,3)4/h12-18,21H,6-11H2,1-5H3,(H,37,41)
InChIKeyCKZHTFDCLIATRB-UHFFFAOYSA-N
MW606.67 g/mol
LogP5.73
Rot. Bonds6

About tert-butyl 4-[3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-4-fluoropiperidine-1-carboxylate (PubChem CID 134328422) has the molecular formula C32H36F2N6O4 and a molecular weight of 606.67 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-4-fluoropiperidine-1-carboxylate
PubChem CID134328422
Molecular FormulaC32H36F2N6O4
Molecular Weight606.67 g/mol
Exact Mass606.28
IUPAC Nametert-butyl 4-[3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-4-fluoropiperidine-1-carboxylate
SMILESCOc1cc2ncc(-n3cc(-c4cc(C(=O)NC5CC5)c(F)cc4C)cn3)n2cc1C1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H36F2N6O4/c1-19-12-25(33)23(29(41)37-21-6-7-21)13-22(19)20-15-36-40(17-20)28-16-35-27-14-26(43-5)24(18-39(27)28)32(34)8-10-38(11-9-32)30(42)44-31(2,3)4/h12-18,21H,6-11H2,1-5H3,(H,37,41)
InChIKeyCKZHTFDCLIATRB-UHFFFAOYSA-N
XLogP5.73
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.67
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-4-fluoropiperidine-1-carboxylate (CID 134328422) is tert-butyl 4-[3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-4-fluoropiperidine-1-carboxylate is COc1cc2ncc(-n3cc(-c4cc(C(=O)NC5CC5)c(F)cc4C)cn3)n2cc1C1(F)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is CKZHTFDCLIATRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O4/c1-19-12-25(33)23(29(41)37-21-6-7-21)13-22(19)20-15-36-40(17-20)28-16-35-27-14-26(43-5)24(18-39(27)28)32(34)8-10-38(11-9-32)30(42)44-31(2,3)4/h12-18,21H,6-11H2,1-5H3,(H,37,41).
What are the key properties of tert-butyl 4-[3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 606.67 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 134328422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).