2-amino-5-[2-[1-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-methylhexyl]-4-pyridinyl]-4-formamidobenzoic acid

C31H31ClF2N4O4 — CID 126607142

IUPAC2-amino-5-[2-[1-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-methylhexyl]-4-pyridinyl]-4-formamidobenzoic acid
SMILESCC(C)CCCC(c1cc(-c2cc(C(=O)O)c(N)cc2NC=O)ccn1)N1CCC(c2c(F)ccc(Cl)c2F)=CC1=O
InChIInChI=1S/C31H31ClF2N4O4/c1-17(2)4-3-5-27(38-11-9-19(13-28(38)40)29-23(33)7-6-22(32)30(29)34)26-12-18(8-10-36-26)20-14-21(31(41)42)24(35)15-25(20)37-16-39/h6-8,10,12-17,27H,3-5,9,11,35H2,1-2H3,(H,37,39)(H,41,42)
InChIKeyZHEIRKLNRNMYFD-UHFFFAOYSA-N
MW597.06 g/mol
LogP6.71
Rot. Bonds11

About 2-amino-5-[2-[1-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-methylhexyl]-4-pyridinyl]-4-formamidobenzoic acid

2-amino-5-[2-[1-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-methylhexyl]-4-pyridinyl]-4-formamidobenzoic acid (PubChem CID 126607142) has the molecular formula C31H31ClF2N4O4 and a molecular weight of 597.06 g/mol. Its IUPAC name is 2-amino-5-[2-[1-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-methylhexyl]-4-pyridinyl]-4-formamidobenzoic acid.

Molecular Properties

Compound Name2-amino-5-[2-[1-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-methylhexyl]-4-pyridinyl]-4-formamidobenzoic acid
PubChem CID126607142
Molecular FormulaC31H31ClF2N4O4
Molecular Weight597.06 g/mol
Exact Mass596.20
IUPAC Name2-amino-5-[2-[1-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-methylhexyl]-4-pyridinyl]-4-formamidobenzoic acid
SMILESCC(C)CCCC(c1cc(-c2cc(C(=O)O)c(N)cc2NC=O)ccn1)N1CCC(c2c(F)ccc(Cl)c2F)=CC1=O
InChIInChI=1S/C31H31ClF2N4O4/c1-17(2)4-3-5-27(38-11-9-19(13-28(38)40)29-23(33)7-6-22(32)30(29)34)26-12-18(8-10-36-26)20-14-21(31(41)42)24(35)15-25(20)37-16-39/h6-8,10,12-17,27H,3-5,9,11,35H2,1-2H3,(H,37,39)(H,41,42)
InChIKeyZHEIRKLNRNMYFD-UHFFFAOYSA-N
XLogP6.71
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.06
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-[1-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-methylhexyl]-4-pyridinyl]-4-formamidobenzoic acid?
The IUPAC name of 2-amino-5-[2-[1-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-methylhexyl]-4-pyridinyl]-4-formamidobenzoic acid (CID 126607142) is 2-amino-5-[2-[1-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-methylhexyl]-4-pyridinyl]-4-formamidobenzoic acid.
What is the SMILES notation for 2-amino-5-[2-[1-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-methylhexyl]-4-pyridinyl]-4-formamidobenzoic acid?
The canonical SMILES for 2-amino-5-[2-[1-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-methylhexyl]-4-pyridinyl]-4-formamidobenzoic acid is CC(C)CCCC(c1cc(-c2cc(C(=O)O)c(N)cc2NC=O)ccn1)N1CCC(c2c(F)ccc(Cl)c2F)=CC1=O.
What is the InChIKey of 2-amino-5-[2-[1-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-methylhexyl]-4-pyridinyl]-4-formamidobenzoic acid?
The InChIKey is ZHEIRKLNRNMYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF2N4O4/c1-17(2)4-3-5-27(38-11-9-19(13-28(38)40)29-23(33)7-6-22(32)30(29)34)26-12-18(8-10-36-26)20-14-21(31(41)42)24(35)15-25(20)37-16-39/h6-8,10,12-17,27H,3-5,9,11,35H2,1-2H3,(H,37,39)(H,41,42).
What are the key properties of 2-amino-5-[2-[1-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-methylhexyl]-4-pyridinyl]-4-formamidobenzoic acid?
2-amino-5-[2-[1-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-methylhexyl]-4-pyridinyl]-4-formamidobenzoic acid has a molecular weight of 597.06 g/mol, XLogP of 6.71, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-[1-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-methylhexyl]-4-pyridinyl]-4-formamidobenzoic acid is sourced from PubChem (CID 126607142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).