2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methylindazol-5-yl)carbamoylamino]phenyl]-4-fluorobenzoic acid

C32H36FN5O3 — CID 121474517

IUPAC2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methylindazol-5-yl)carbamoylamino]phenyl]-4-fluorobenzoic acid
SMILESCC(C)CN(c1ccc(-c2cc(F)ccc2C(=O)O)cc1NC(=O)Nc1ccc2nn(C)cc2c1)C1CCCCC1
InChIInChI=1S/C32H36FN5O3/c1-20(2)18-38(25-7-5-4-6-8-25)30-14-9-21(27-17-23(33)10-12-26(27)31(39)40)16-29(30)35-32(41)34-24-11-13-28-22(15-24)19-37(3)36-28/h9-17,19-20,25H,4-8,18H2,1-3H3,(H,39,40)(H2,34,35,41)
InChIKeyIZMVWWNCXGXYGF-UHFFFAOYSA-N
MW557.67 g/mol
LogP7.52
Rot. Bonds8

About 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methylindazol-5-yl)carbamoylamino]phenyl]-4-fluorobenzoic acid

2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methylindazol-5-yl)carbamoylamino]phenyl]-4-fluorobenzoic acid (PubChem CID 121474517) has the molecular formula C32H36FN5O3 and a molecular weight of 557.67 g/mol. Its IUPAC name is 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methylindazol-5-yl)carbamoylamino]phenyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methylindazol-5-yl)carbamoylamino]phenyl]-4-fluorobenzoic acid
PubChem CID121474517
Molecular FormulaC32H36FN5O3
Molecular Weight557.67 g/mol
Exact Mass557.28
IUPAC Name2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methylindazol-5-yl)carbamoylamino]phenyl]-4-fluorobenzoic acid
SMILESCC(C)CN(c1ccc(-c2cc(F)ccc2C(=O)O)cc1NC(=O)Nc1ccc2nn(C)cc2c1)C1CCCCC1
InChIInChI=1S/C32H36FN5O3/c1-20(2)18-38(25-7-5-4-6-8-25)30-14-9-21(27-17-23(33)10-12-26(27)31(39)40)16-29(30)35-32(41)34-24-11-13-28-22(15-24)19-37(3)36-28/h9-17,19-20,25H,4-8,18H2,1-3H3,(H,39,40)(H2,34,35,41)
InChIKeyIZMVWWNCXGXYGF-UHFFFAOYSA-N
XLogP7.52
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methylindazol-5-yl)carbamoylamino]phenyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methylindazol-5-yl)carbamoylamino]phenyl]-4-fluorobenzoic acid (CID 121474517) is 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methylindazol-5-yl)carbamoylamino]phenyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methylindazol-5-yl)carbamoylamino]phenyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methylindazol-5-yl)carbamoylamino]phenyl]-4-fluorobenzoic acid is CC(C)CN(c1ccc(-c2cc(F)ccc2C(=O)O)cc1NC(=O)Nc1ccc2nn(C)cc2c1)C1CCCCC1.
What is the InChIKey of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methylindazol-5-yl)carbamoylamino]phenyl]-4-fluorobenzoic acid?
The InChIKey is IZMVWWNCXGXYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O3/c1-20(2)18-38(25-7-5-4-6-8-25)30-14-9-21(27-17-23(33)10-12-26(27)31(39)40)16-29(30)35-32(41)34-24-11-13-28-22(15-24)19-37(3)36-28/h9-17,19-20,25H,4-8,18H2,1-3H3,(H,39,40)(H2,34,35,41).
What are the key properties of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methylindazol-5-yl)carbamoylamino]phenyl]-4-fluorobenzoic acid?
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methylindazol-5-yl)carbamoylamino]phenyl]-4-fluorobenzoic acid has a molecular weight of 557.67 g/mol, XLogP of 7.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methylindazol-5-yl)carbamoylamino]phenyl]-4-fluorobenzoic acid is sourced from PubChem (CID 121474517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).