1-[4-[4-[5-[[(1R)-1-ethylcyclohexa-2,4-diene-1-carbonyl]amino]-4-fluoropyrazol-1-yl]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid

C29H28FN3O3 — CID 175540420

IUPAC1-[4-[4-[5-[[(1R)-1-ethylcyclohexa-2,4-diene-1-carbonyl]amino]-4-fluoropyrazol-1-yl]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid
SMILESCC[C@]1(C(=O)Nc2c(F)cnn2-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3C)cc2)C=CC=CC1
InChIInChI=1S/C29H28FN3O3/c1-3-28(13-5-4-6-14-28)26(34)32-25-24(30)18-31-33(25)22-10-7-20(8-11-22)23-12-9-21(17-19(23)2)29(15-16-29)27(35)36/h4-13,17-18H,3,14-16H2,1-2H3,(H,32,34)(H,35,36)/t28-/m0/s1
InChIKeyYCLOJEGLAFWURG-NDEPHWFRSA-N
MW485.56 g/mol
LogP5.95
Rot. Bonds7

About 1-[4-[4-[5-[[(1R)-1-ethylcyclohexa-2,4-diene-1-carbonyl]amino]-4-fluoropyrazol-1-yl]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-[[(1R)-1-ethylcyclohexa-2,4-diene-1-carbonyl]amino]-4-fluoropyrazol-1-yl]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid (PubChem CID 175540420) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is 1-[4-[4-[5-[[(1R)-1-ethylcyclohexa-2,4-diene-1-carbonyl]amino]-4-fluoropyrazol-1-yl]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-[[(1R)-1-ethylcyclohexa-2,4-diene-1-carbonyl]amino]-4-fluoropyrazol-1-yl]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid
PubChem CID175540420
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC Name1-[4-[4-[5-[[(1R)-1-ethylcyclohexa-2,4-diene-1-carbonyl]amino]-4-fluoropyrazol-1-yl]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid
SMILESCC[C@]1(C(=O)Nc2c(F)cnn2-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3C)cc2)C=CC=CC1
InChIInChI=1S/C29H28FN3O3/c1-3-28(13-5-4-6-14-28)26(34)32-25-24(30)18-31-33(25)22-10-7-20(8-11-22)23-12-9-21(17-19(23)2)29(15-16-29)27(35)36/h4-13,17-18H,3,14-16H2,1-2H3,(H,32,34)(H,35,36)/t28-/m0/s1
InChIKeyYCLOJEGLAFWURG-NDEPHWFRSA-N
XLogP5.95
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[4-[5-[[(1R)-1-ethylcyclohexa-2,4-diene-1-carbonyl]amino]-4-fluoropyrazol-1-yl]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-[[(1R)-1-ethylcyclohexa-2,4-diene-1-carbonyl]amino]-4-fluoropyrazol-1-yl]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-[[(1R)-1-ethylcyclohexa-2,4-diene-1-carbonyl]amino]-4-fluoropyrazol-1-yl]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid (CID 175540420) is 1-[4-[4-[5-[[(1R)-1-ethylcyclohexa-2,4-diene-1-carbonyl]amino]-4-fluoropyrazol-1-yl]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-[[(1R)-1-ethylcyclohexa-2,4-diene-1-carbonyl]amino]-4-fluoropyrazol-1-yl]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-[[(1R)-1-ethylcyclohexa-2,4-diene-1-carbonyl]amino]-4-fluoropyrazol-1-yl]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid is CC[C@]1(C(=O)Nc2c(F)cnn2-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3C)cc2)C=CC=CC1.
What is the InChIKey of 1-[4-[4-[5-[[(1R)-1-ethylcyclohexa-2,4-diene-1-carbonyl]amino]-4-fluoropyrazol-1-yl]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid?
The InChIKey is YCLOJEGLAFWURG-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-3-28(13-5-4-6-14-28)26(34)32-25-24(30)18-31-33(25)22-10-7-20(8-11-22)23-12-9-21(17-19(23)2)29(15-16-29)27(35)36/h4-13,17-18H,3,14-16H2,1-2H3,(H,32,34)(H,35,36)/t28-/m0/s1.
What are the key properties of 1-[4-[4-[5-[[(1R)-1-ethylcyclohexa-2,4-diene-1-carbonyl]amino]-4-fluoropyrazol-1-yl]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-[[(1R)-1-ethylcyclohexa-2,4-diene-1-carbonyl]amino]-4-fluoropyrazol-1-yl]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid has a molecular weight of 485.56 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-[[(1R)-1-ethylcyclohexa-2,4-diene-1-carbonyl]amino]-4-fluoropyrazol-1-yl]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 175540420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).