8-chloro-N-[2-[5-(dihydroxymethyl)-2-fluoroanilino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C28H23ClF2N4O5 — CID 134293956

IUPAC8-chloro-N-[2-[5-(dihydroxymethyl)-2-fluoroanilino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)N(CC(=O)Nc2cc(C(O)O)ccc2F)Cc2cccc(F)c2)c2c1-c1cc(Cl)ccc1OC2
InChIInChI=1S/C28H23ClF2N4O5/c1-34-26-19-11-17(29)6-8-23(19)40-14-20(26)25(33-34)27(37)35(12-15-3-2-4-18(30)9-15)13-24(36)32-22-10-16(28(38)39)5-7-21(22)31/h2-11,28,38-39H,12-14H2,1H3,(H,32,36)
InChIKeyLRUHTLWMQQUKNM-UHFFFAOYSA-N
MW568.96 g/mol
LogP4.18
Rot. Bonds7

About 8-chloro-N-[2-[5-(dihydroxymethyl)-2-fluoroanilino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

8-chloro-N-[2-[5-(dihydroxymethyl)-2-fluoroanilino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 134293956) has the molecular formula C28H23ClF2N4O5 and a molecular weight of 568.96 g/mol. Its IUPAC name is 8-chloro-N-[2-[5-(dihydroxymethyl)-2-fluoroanilino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name8-chloro-N-[2-[5-(dihydroxymethyl)-2-fluoroanilino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID134293956
Molecular FormulaC28H23ClF2N4O5
Molecular Weight568.96 g/mol
Exact Mass568.13
IUPAC Name8-chloro-N-[2-[5-(dihydroxymethyl)-2-fluoroanilino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)N(CC(=O)Nc2cc(C(O)O)ccc2F)Cc2cccc(F)c2)c2c1-c1cc(Cl)ccc1OC2
InChIInChI=1S/C28H23ClF2N4O5/c1-34-26-19-11-17(29)6-8-23(19)40-14-20(26)25(33-34)27(37)35(12-15-3-2-4-18(30)9-15)13-24(36)32-22-10-16(28(38)39)5-7-21(22)31/h2-11,28,38-39H,12-14H2,1H3,(H,32,36)
InChIKeyLRUHTLWMQQUKNM-UHFFFAOYSA-N
XLogP4.18
TPSA116.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.96
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[2-[5-(dihydroxymethyl)-2-fluoroanilino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 8-chloro-N-[2-[5-(dihydroxymethyl)-2-fluoroanilino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 134293956) is 8-chloro-N-[2-[5-(dihydroxymethyl)-2-fluoroanilino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 8-chloro-N-[2-[5-(dihydroxymethyl)-2-fluoroanilino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 8-chloro-N-[2-[5-(dihydroxymethyl)-2-fluoroanilino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is Cn1nc(C(=O)N(CC(=O)Nc2cc(C(O)O)ccc2F)Cc2cccc(F)c2)c2c1-c1cc(Cl)ccc1OC2.
What is the InChIKey of 8-chloro-N-[2-[5-(dihydroxymethyl)-2-fluoroanilino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is LRUHTLWMQQUKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF2N4O5/c1-34-26-19-11-17(29)6-8-23(19)40-14-20(26)25(33-34)27(37)35(12-15-3-2-4-18(30)9-15)13-24(36)32-22-10-16(28(38)39)5-7-21(22)31/h2-11,28,38-39H,12-14H2,1H3,(H,32,36).
What are the key properties of 8-chloro-N-[2-[5-(dihydroxymethyl)-2-fluoroanilino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
8-chloro-N-[2-[5-(dihydroxymethyl)-2-fluoroanilino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 568.96 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[2-[5-(dihydroxymethyl)-2-fluoroanilino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 134293956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).