4-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]methyl]-3-fluorobenzoic acid

C27H20ClF2N3O4 — CID 118063506

IUPAC4-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]methyl]-3-fluorobenzoic acid
SMILESCn1nc(C(=O)N(Cc2ccccc2F)Cc2ccc(C(=O)O)cc2F)c2c1-c1cc(Cl)ccc1OC2
InChIInChI=1S/C27H20ClF2N3O4/c1-32-25-19-11-18(28)8-9-23(19)37-14-20(25)24(31-32)26(34)33(12-16-4-2-3-5-21(16)29)13-17-7-6-15(27(35)36)10-22(17)30/h2-11H,12-14H2,1H3,(H,35,36)
InChIKeyLIBJDTRMQPEPNY-UHFFFAOYSA-N
MW523.92 g/mol
LogP5.45
Rot. Bonds6

About 4-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]methyl]-3-fluorobenzoic acid

4-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]methyl]-3-fluorobenzoic acid (PubChem CID 118063506) has the molecular formula C27H20ClF2N3O4 and a molecular weight of 523.92 g/mol. Its IUPAC name is 4-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]methyl]-3-fluorobenzoic acid
PubChem CID118063506
Molecular FormulaC27H20ClF2N3O4
Molecular Weight523.92 g/mol
Exact Mass523.11
IUPAC Name4-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]methyl]-3-fluorobenzoic acid
SMILESCn1nc(C(=O)N(Cc2ccccc2F)Cc2ccc(C(=O)O)cc2F)c2c1-c1cc(Cl)ccc1OC2
InChIInChI=1S/C27H20ClF2N3O4/c1-32-25-19-11-18(28)8-9-23(19)37-14-20(25)24(31-32)26(34)33(12-16-4-2-3-5-21(16)29)13-17-7-6-15(27(35)36)10-22(17)30/h2-11H,12-14H2,1H3,(H,35,36)
InChIKeyLIBJDTRMQPEPNY-UHFFFAOYSA-N
XLogP5.45
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.92
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]methyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]methyl]-3-fluorobenzoic acid (CID 118063506) is 4-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]methyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]methyl]-3-fluorobenzoic acid is Cn1nc(C(=O)N(Cc2ccccc2F)Cc2ccc(C(=O)O)cc2F)c2c1-c1cc(Cl)ccc1OC2.
What is the InChIKey of 4-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]methyl]-3-fluorobenzoic acid?
The InChIKey is LIBJDTRMQPEPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF2N3O4/c1-32-25-19-11-18(28)8-9-23(19)37-14-20(25)24(31-32)26(34)33(12-16-4-2-3-5-21(16)29)13-17-7-6-15(27(35)36)10-22(17)30/h2-11H,12-14H2,1H3,(H,35,36).
What are the key properties of 4-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]methyl]-3-fluorobenzoic acid?
4-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]methyl]-3-fluorobenzoic acid has a molecular weight of 523.92 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 118063506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).