1-(3-fluoro-4-methoxyphenyl)-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide

C32H21F3N4O4 — CID 24901687

IUPAC1-(3-fluoro-4-methoxyphenyl)-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide
SMILESCOc1ccc(-n2cc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)c(=O)c(-c3ccc(F)cc3)c2)cc1F
InChIInChI=1S/C32H21F3N4O4/c1-42-28-9-7-21(15-26(28)35)39-16-23(18-2-4-19(33)5-3-18)30(40)24(17-39)32(41)38-20-6-8-29(25(34)14-20)43-27-11-13-37-31-22(27)10-12-36-31/h2-17H,1H3,(H,36,37)(H,38,41)
InChIKeyRWIBXRLRFKBBLR-UHFFFAOYSA-N
MW582.54 g/mol
LogP6.85
Rot. Bonds7

About 1-(3-fluoro-4-methoxyphenyl)-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide

1-(3-fluoro-4-methoxyphenyl)-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide (PubChem CID 24901687) has the molecular formula C32H21F3N4O4 and a molecular weight of 582.54 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide
PubChem CID24901687
Molecular FormulaC32H21F3N4O4
Molecular Weight582.54 g/mol
Exact Mass582.15
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide
SMILESCOc1ccc(-n2cc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)c(=O)c(-c3ccc(F)cc3)c2)cc1F
InChIInChI=1S/C32H21F3N4O4/c1-42-28-9-7-21(15-26(28)35)39-16-23(18-2-4-19(33)5-3-18)30(40)24(17-39)32(41)38-20-6-8-29(25(34)14-20)43-27-11-13-37-31-22(27)10-12-36-31/h2-17H,1H3,(H,36,37)(H,38,41)
InChIKeyRWIBXRLRFKBBLR-UHFFFAOYSA-N
XLogP6.85
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.54
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide (CID 24901687) is 1-(3-fluoro-4-methoxyphenyl)-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide is COc1ccc(-n2cc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)c(=O)c(-c3ccc(F)cc3)c2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide?
The InChIKey is RWIBXRLRFKBBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21F3N4O4/c1-42-28-9-7-21(15-26(28)35)39-16-23(18-2-4-19(33)5-3-18)30(40)24(17-39)32(41)38-20-6-8-29(25(34)14-20)43-27-11-13-37-31-22(27)10-12-36-31/h2-17H,1H3,(H,36,37)(H,38,41).
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide?
1-(3-fluoro-4-methoxyphenyl)-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide has a molecular weight of 582.54 g/mol, XLogP of 6.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 24901687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).