5-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid

C26H20ClFN4O4 — CID 118064242

IUPAC5-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid
SMILESCn1nc(C(=O)N(Cc2ccc(C(=O)O)nc2)Cc2cccc(F)c2)c2c1-c1cc(Cl)ccc1OC2
InChIInChI=1S/C26H20ClFN4O4/c1-31-24-19-10-17(27)6-8-22(19)36-14-20(24)23(30-31)25(33)32(12-15-3-2-4-18(28)9-15)13-16-5-7-21(26(34)35)29-11-16/h2-11H,12-14H2,1H3,(H,34,35)
InChIKeyPMLAYJDPZOLTFC-UHFFFAOYSA-N
MW506.92 g/mol
LogP4.71
Rot. Bonds6

About 5-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid

5-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 118064242) has the molecular formula C26H20ClFN4O4 and a molecular weight of 506.92 g/mol. Its IUPAC name is 5-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid
PubChem CID118064242
Molecular FormulaC26H20ClFN4O4
Molecular Weight506.92 g/mol
Exact Mass506.12
IUPAC Name5-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid
SMILESCn1nc(C(=O)N(Cc2ccc(C(=O)O)nc2)Cc2cccc(F)c2)c2c1-c1cc(Cl)ccc1OC2
InChIInChI=1S/C26H20ClFN4O4/c1-31-24-19-10-17(27)6-8-22(19)36-14-20(24)23(30-31)25(33)32(12-15-3-2-4-18(28)9-15)13-16-5-7-21(26(34)35)29-11-16/h2-11H,12-14H2,1H3,(H,34,35)
InChIKeyPMLAYJDPZOLTFC-UHFFFAOYSA-N
XLogP4.71
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.92
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid (CID 118064242) is 5-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid is Cn1nc(C(=O)N(Cc2ccc(C(=O)O)nc2)Cc2cccc(F)c2)c2c1-c1cc(Cl)ccc1OC2.
What is the InChIKey of 5-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is PMLAYJDPZOLTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O4/c1-31-24-19-10-17(27)6-8-22(19)36-14-20(24)23(30-31)25(33)32(12-15-3-2-4-18(28)9-15)13-16-5-7-21(26(34)35)29-11-16/h2-11H,12-14H2,1H3,(H,34,35).
What are the key properties of 5-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
5-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 506.92 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 118064242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).