1-[3-fluoro-4-[4-[4-fluoro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C28H23F2N3O4 — CID 150164925

IUPAC1-[3-fluoro-4-[4-[4-fluoro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1c(F)cnn1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2F)cc1)c1ccccc1
InChIInChI=1S/C28H23F2N3O4/c1-17(18-5-3-2-4-6-18)37-27(36)32-25-24(30)16-31-33(25)21-10-7-19(8-11-21)22-12-9-20(15-23(22)29)28(13-14-28)26(34)35/h2-12,15-17H,13-14H2,1H3,(H,32,36)(H,34,35)/t17-/m1/s1
InChIKeyFIEYNBQUIDBZII-QGZVFWFLSA-N
MW503.51 g/mol
LogP6.24
Rot. Bonds7

About 1-[3-fluoro-4-[4-[4-fluoro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[3-fluoro-4-[4-[4-fluoro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 150164925) has the molecular formula C28H23F2N3O4 and a molecular weight of 503.51 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[4-fluoro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[4-fluoro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID150164925
Molecular FormulaC28H23F2N3O4
Molecular Weight503.51 g/mol
Exact Mass503.17
IUPAC Name1-[3-fluoro-4-[4-[4-fluoro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1c(F)cnn1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2F)cc1)c1ccccc1
InChIInChI=1S/C28H23F2N3O4/c1-17(18-5-3-2-4-6-18)37-27(36)32-25-24(30)16-31-33(25)21-10-7-19(8-11-21)22-12-9-20(15-23(22)29)28(13-14-28)26(34)35/h2-12,15-17H,13-14H2,1H3,(H,32,36)(H,34,35)/t17-/m1/s1
InChIKeyFIEYNBQUIDBZII-QGZVFWFLSA-N
XLogP6.24
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 90401425
1-[3-chloro-4-[4-[4-chloro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 150332698
1-[4-[4-[5-[2-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 175106870
methyl 1-[4-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71264564
1-[4-[4-[5-(1-phenylethoxycarbonylamino)tetrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71265955
[1-[4-[4-fluoro-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] acetate
CID 175358538
3-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]oxetane-3-carboxylic acid
CID 70819452
1-[4-[4-[5-[[(1R)-1-[3-(fluoromethyl)phenyl]ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 118070565
methyl 1-[4-[4-[1-cyclopropyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 78057947
1-phenylethyl N-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate
CID 90427469
1-[2,6-difluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90298262
[(1R)-1-(2-chlorophenyl)ethyl] N-[4-fluoro-1-[4-[4-[1-(2H-tetrazol-5-yl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl]carbamate
CID 155784047

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[4-fluoro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-fluoro-4-[4-[4-fluoro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 150164925) is 1-[3-fluoro-4-[4-[4-fluoro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-fluoro-4-[4-[4-fluoro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-fluoro-4-[4-[4-fluoro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is C[C@@H](OC(=O)Nc1c(F)cnn1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2F)cc1)c1ccccc1.
What is the InChIKey of 1-[3-fluoro-4-[4-[4-fluoro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is FIEYNBQUIDBZII-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H23F2N3O4/c1-17(18-5-3-2-4-6-18)37-27(36)32-25-24(30)16-31-33(25)21-10-7-19(8-11-21)22-12-9-20(15-23(22)29)28(13-14-28)26(34)35/h2-12,15-17H,13-14H2,1H3,(H,32,36)(H,34,35)/t17-/m1/s1.
What are the key properties of 1-[3-fluoro-4-[4-[4-fluoro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[3-fluoro-4-[4-[4-fluoro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 503.51 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[4-fluoro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 150164925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).