4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid

C24H22ClF2N5O4 — CID 70852348

IUPAC4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1(C(=O)O)CC=C(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)nc3c(F)cnn23)CC1
InChIInChI=1S/C24H22ClF2N5O4/c1-24(23(35)36)6-4-13(5-7-24)10-29-22(34)19-9-18(31-20-17(27)12-30-32(19)20)21(33)28-11-14-2-3-16(26)15(25)8-14/h2-4,8-9,12H,5-7,10-11H2,1H3,(H,28,33)(H,29,34)(H,35,36)
InChIKeyLDXMPNPRFLQNMZ-UHFFFAOYSA-N
MW517.92 g/mol
LogP3.52
Rot. Bonds7

About 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid

4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 70852348) has the molecular formula C24H22ClF2N5O4 and a molecular weight of 517.92 g/mol. Its IUPAC name is 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID70852348
Molecular FormulaC24H22ClF2N5O4
Molecular Weight517.92 g/mol
Exact Mass517.13
IUPAC Name4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1(C(=O)O)CC=C(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)nc3c(F)cnn23)CC1
InChIInChI=1S/C24H22ClF2N5O4/c1-24(23(35)36)6-4-13(5-7-24)10-29-22(34)19-9-18(31-20-17(27)12-30-32(19)20)21(33)28-11-14-2-3-16(26)15(25)8-14/h2-4,8-9,12H,5-7,10-11H2,1H3,(H,28,33)(H,29,34)(H,35,36)
InChIKeyLDXMPNPRFLQNMZ-UHFFFAOYSA-N
XLogP3.52
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.92
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid (CID 70852348) is 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid is CC1(C(=O)O)CC=C(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)nc3c(F)cnn23)CC1.
What is the InChIKey of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is LDXMPNPRFLQNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N5O4/c1-24(23(35)36)6-4-13(5-7-24)10-29-22(34)19-9-18(31-20-17(27)12-30-32(19)20)21(33)28-11-14-2-3-16(26)15(25)8-14/h2-4,8-9,12H,5-7,10-11H2,1H3,(H,28,33)(H,29,34)(H,35,36).
What are the key properties of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid?
4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 517.92 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 70852348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).