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

C33H38F2N6O4 — CID 134328608

IUPACtert-butyl 4-[3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-4-fluoropiperidine-1-carboxylate
SMILESCCOc1cc2ncc(-n3cc(-c4cc(C(=O)NC5CC5)c(F)cc4C)cn3)n2cc1C1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H38F2N6O4/c1-6-44-27-15-28-36-17-29(40(28)19-25(27)33(35)9-11-39(12-10-33)31(43)45-32(3,4)5)41-18-21(16-37-41)23-14-24(26(34)13-20(23)2)30(42)38-22-7-8-22/h13-19,22H,6-12H2,1-5H3,(H,38,42)
InChIKeyFKHQQAXBBYMDTG-UHFFFAOYSA-N
MW620.70 g/mol
LogP6.12
Rot. Bonds7

About tert-butyl 4-[3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-7-ethoxyimidazo[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-ethoxyimidazo[1,2-a]pyridin-6-yl]-4-fluoropiperidine-1-carboxylate (PubChem CID 134328608) has the molecular formula C33H38F2N6O4 and a molecular weight of 620.70 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-7-ethoxyimidazo[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-ethoxyimidazo[1,2-a]pyridin-6-yl]-4-fluoropiperidine-1-carboxylate
PubChem CID134328608
Molecular FormulaC33H38F2N6O4
Molecular Weight620.70 g/mol
Exact Mass620.29
IUPAC Nametert-butyl 4-[3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-4-fluoropiperidine-1-carboxylate
SMILESCCOc1cc2ncc(-n3cc(-c4cc(C(=O)NC5CC5)c(F)cc4C)cn3)n2cc1C1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H38F2N6O4/c1-6-44-27-15-28-36-17-29(40(28)19-25(27)33(35)9-11-39(12-10-33)31(43)45-32(3,4)5)41-18-21(16-37-41)23-14-24(26(34)13-20(23)2)30(42)38-22-7-8-22/h13-19,22H,6-12H2,1-5H3,(H,38,42)
InChIKeyFKHQQAXBBYMDTG-UHFFFAOYSA-N
XLogP6.12
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.70
LogP ≤ 56.12
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-ethoxyimidazo[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-ethoxyimidazo[1,2-a]pyridin-6-yl]-4-fluoropiperidine-1-carboxylate (CID 134328608) is tert-butyl 4-[3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-7-ethoxyimidazo[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-ethoxyimidazo[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-ethoxyimidazo[1,2-a]pyridin-6-yl]-4-fluoropiperidine-1-carboxylate is CCOc1cc2ncc(-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-ethoxyimidazo[1,2-a]pyridin-6-yl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is FKHQQAXBBYMDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N6O4/c1-6-44-27-15-28-36-17-29(40(28)19-25(27)33(35)9-11-39(12-10-33)31(43)45-32(3,4)5)41-18-21(16-37-41)23-14-24(26(34)13-20(23)2)30(42)38-22-7-8-22/h13-19,22H,6-12H2,1-5H3,(H,38,42).
What are the key properties of tert-butyl 4-[3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-7-ethoxyimidazo[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-ethoxyimidazo[1,2-a]pyridin-6-yl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 620.70 g/mol, XLogP of 6.12, 7 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-ethoxyimidazo[1,2-a]pyridin-6-yl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 134328608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).