N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide

C28H32ClFN4O3 — CID 93130401

IUPACN-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide
SMILESO=C(C1CCC1)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2Cl)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C28H32ClFN4O3/c29-24-7-2-1-6-23(24)25-18-26(20-8-10-22(30)11-9-20)34(31-25)27(35)19-33(28(36)21-4-3-5-21)13-12-32-14-16-37-17-15-32/h1-2,6-11,21,26H,3-5,12-19H2/t26-/m1/s1
InChIKeyAWNARNUGTUYGMF-AREMUKBSSA-N
MW527.04 g/mol
LogP4.12
Rot. Bonds8

About N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide

N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide (PubChem CID 93130401) has the molecular formula C28H32ClFN4O3 and a molecular weight of 527.04 g/mol. Its IUPAC name is N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide
PubChem CID93130401
Molecular FormulaC28H32ClFN4O3
Molecular Weight527.04 g/mol
Exact Mass526.21
IUPAC NameN-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide
SMILESO=C(C1CCC1)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2Cl)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C28H32ClFN4O3/c29-24-7-2-1-6-23(24)25-18-26(20-8-10-22(30)11-9-20)34(31-25)27(35)19-33(28(36)21-4-3-5-21)13-12-32-14-16-37-17-15-32/h1-2,6-11,21,26H,3-5,12-19H2/t26-/m1/s1
InChIKeyAWNARNUGTUYGMF-AREMUKBSSA-N
XLogP4.12
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.04
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(3R)-5-(2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide
CID 93130797
N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide
CID 93132742
N-[2-[(3R)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide
CID 98439377
N-[2-[(3R)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide
CID 98403963
N-[2-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide
CID 83289057
1-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 98441704
N-[2-[(3S)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide
CID 93133837
N-[2-[3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide
CID 83289067
N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide
CID 93130399
N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide
CID 98373520
N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide
CID 98373519
1-[2-[(3R)-5-(2-chlorophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea
CID 98296560

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide?
The IUPAC name of N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide (CID 93130401) is N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide.
What is the SMILES notation for N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide?
The canonical SMILES for N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide is O=C(C1CCC1)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2Cl)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide?
The InChIKey is AWNARNUGTUYGMF-AREMUKBSSA-N. The full InChI is InChI=1S/C28H32ClFN4O3/c29-24-7-2-1-6-23(24)25-18-26(20-8-10-22(30)11-9-20)34(31-25)27(35)19-33(28(36)21-4-3-5-21)13-12-32-14-16-37-17-15-32/h1-2,6-11,21,26H,3-5,12-19H2/t26-/m1/s1.
What are the key properties of N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide?
N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide has a molecular weight of 527.04 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide is sourced from PubChem (CID 93130401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).