2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-2-(3,4-difluorophenyl)propanoic acid

C30H27ClF2N4O5 — CID 172792984

IUPAC2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-2-(3,4-difluorophenyl)propanoic acid
SMILESCc1c(NC(=O)OC(C)c2ccccc2Cl)c(-c2ccc(C(=O)NC(C)(C(=O)O)c3ccc(F)c(F)c3)cc2)nn1C
InChIInChI=1S/C30H27ClF2N4O5/c1-16-25(34-29(41)42-17(2)21-7-5-6-8-22(21)31)26(36-37(16)4)18-9-11-19(12-10-18)27(38)35-30(3,28(39)40)20-13-14-23(32)24(33)15-20/h5-15,17H,1-4H3,(H,34,41)(H,35,38)(H,39,40)
InChIKeyPVCVMYASBPJDJB-UHFFFAOYSA-N
MW597.02 g/mol
LogP6.37
Rot. Bonds8

About 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-2-(3,4-difluorophenyl)propanoic acid

2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-2-(3,4-difluorophenyl)propanoic acid (PubChem CID 172792984) has the molecular formula C30H27ClF2N4O5 and a molecular weight of 597.02 g/mol. Its IUPAC name is 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-2-(3,4-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-2-(3,4-difluorophenyl)propanoic acid
PubChem CID172792984
Molecular FormulaC30H27ClF2N4O5
Molecular Weight597.02 g/mol
Exact Mass596.16
IUPAC Name2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-2-(3,4-difluorophenyl)propanoic acid
SMILESCc1c(NC(=O)OC(C)c2ccccc2Cl)c(-c2ccc(C(=O)NC(C)(C(=O)O)c3ccc(F)c(F)c3)cc2)nn1C
InChIInChI=1S/C30H27ClF2N4O5/c1-16-25(34-29(41)42-17(2)21-7-5-6-8-22(21)31)26(36-37(16)4)18-9-11-19(12-10-18)27(38)35-30(3,28(39)40)20-13-14-23(32)24(33)15-20/h5-15,17H,1-4H3,(H,34,41)(H,35,38)(H,39,40)
InChIKeyPVCVMYASBPJDJB-UHFFFAOYSA-N
XLogP6.37
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.02
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-chlorophenyl)ethyl N-[3-(4-carbamoylphenyl)-1,5-dimethylpyrazol-4-yl]carbamate
CID 141415907
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-3-phenylpropanoic acid
CID 90428293
1-(2-fluorophenyl)ethyl N-(1,5-dimethyl-3-phenylpyrazol-4-yl)carbamate
CID 141415936
4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid
CID 90427142
3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid
CID 50924094
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 90428450
1-[2-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 172833611
1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-1-methylpyridin-1-ium-3-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123391483
2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid
CID 70875777
1-(2-chlorophenyl)ethyl N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279640
[(1R)-1-(2-chlorophenyl)ethyl] N-[5-(4-amino-2-chloro-5-fluorophenyl)-3-methyl-1,2-thiazol-4-yl]carbamate
CID 89449117
[(1S)-1-(2-chlorophenyl)ethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7879449

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-2-(3,4-difluorophenyl)propanoic acid?
The IUPAC name of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-2-(3,4-difluorophenyl)propanoic acid (CID 172792984) is 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-2-(3,4-difluorophenyl)propanoic acid.
What is the SMILES notation for 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-2-(3,4-difluorophenyl)propanoic acid?
The canonical SMILES for 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-2-(3,4-difluorophenyl)propanoic acid is Cc1c(NC(=O)OC(C)c2ccccc2Cl)c(-c2ccc(C(=O)NC(C)(C(=O)O)c3ccc(F)c(F)c3)cc2)nn1C.
What is the InChIKey of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-2-(3,4-difluorophenyl)propanoic acid?
The InChIKey is PVCVMYASBPJDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF2N4O5/c1-16-25(34-29(41)42-17(2)21-7-5-6-8-22(21)31)26(36-37(16)4)18-9-11-19(12-10-18)27(38)35-30(3,28(39)40)20-13-14-23(32)24(33)15-20/h5-15,17H,1-4H3,(H,34,41)(H,35,38)(H,39,40).
What are the key properties of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-2-(3,4-difluorophenyl)propanoic acid?
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-2-(3,4-difluorophenyl)propanoic acid has a molecular weight of 597.02 g/mol, XLogP of 6.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-2-(3,4-difluorophenyl)propanoic acid is sourced from PubChem (CID 172792984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).