5-[4-[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-3-fluoroanilino]-3-(4-fluorophenyl)-1-propan-2-yl-1,6-naphthyridin-4-one

C34H31F2N7O — CID 177376008

IUPAC5-[4-[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-3-fluoroanilino]-3-(4-fluorophenyl)-1-propan-2-yl-1,6-naphthyridin-4-one
SMILESCC(C)n1cc(-c2cnc(N)c(-c3ccc(Nc4nccc5c4c(=O)c(-c4ccc(F)cc4)cn5C(C)C)cc3F)c2)cn1
InChIInChI=1S/C34H31F2N7O/c1-19(2)42-18-28(21-5-7-24(35)8-6-21)32(44)31-30(42)11-12-38-34(31)41-25-9-10-26(29(36)14-25)27-13-22(15-39-33(27)37)23-16-40-43(17-23)20(3)4/h5-20H,1-4H3,(H2,37,39)(H,38,41)
InChIKeyCAYUKCQISCJQTL-UHFFFAOYSA-N
MW591.67 g/mol
LogP7.75
Rot. Bonds7

About 5-[4-[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-3-fluoroanilino]-3-(4-fluorophenyl)-1-propan-2-yl-1,6-naphthyridin-4-one

5-[4-[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-3-fluoroanilino]-3-(4-fluorophenyl)-1-propan-2-yl-1,6-naphthyridin-4-one (PubChem CID 177376008) has the molecular formula C34H31F2N7O and a molecular weight of 591.67 g/mol. Its IUPAC name is 5-[4-[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-3-fluoroanilino]-3-(4-fluorophenyl)-1-propan-2-yl-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name5-[4-[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-3-fluoroanilino]-3-(4-fluorophenyl)-1-propan-2-yl-1,6-naphthyridin-4-one
PubChem CID177376008
Molecular FormulaC34H31F2N7O
Molecular Weight591.67 g/mol
Exact Mass591.26
IUPAC Name5-[4-[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-3-fluoroanilino]-3-(4-fluorophenyl)-1-propan-2-yl-1,6-naphthyridin-4-one
SMILESCC(C)n1cc(-c2cnc(N)c(-c3ccc(Nc4nccc5c4c(=O)c(-c4ccc(F)cc4)cn5C(C)C)cc3F)c2)cn1
InChIInChI=1S/C34H31F2N7O/c1-19(2)42-18-28(21-5-7-24(35)8-6-21)32(44)31-30(42)11-12-38-34(31)41-25-9-10-26(29(36)14-25)27-13-22(15-39-33(27)37)23-16-40-43(17-23)20(3)4/h5-20H,1-4H3,(H2,37,39)(H,38,41)
InChIKeyCAYUKCQISCJQTL-UHFFFAOYSA-N
XLogP7.75
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-3-fluoroanilino]-3-(4-fluorophenyl)-1-propan-2-yl-1,6-naphthyridin-4-one?
The IUPAC name of 5-[4-[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-3-fluoroanilino]-3-(4-fluorophenyl)-1-propan-2-yl-1,6-naphthyridin-4-one (CID 177376008) is 5-[4-[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-3-fluoroanilino]-3-(4-fluorophenyl)-1-propan-2-yl-1,6-naphthyridin-4-one.
What is the SMILES notation for 5-[4-[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-3-fluoroanilino]-3-(4-fluorophenyl)-1-propan-2-yl-1,6-naphthyridin-4-one?
The canonical SMILES for 5-[4-[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-3-fluoroanilino]-3-(4-fluorophenyl)-1-propan-2-yl-1,6-naphthyridin-4-one is CC(C)n1cc(-c2cnc(N)c(-c3ccc(Nc4nccc5c4c(=O)c(-c4ccc(F)cc4)cn5C(C)C)cc3F)c2)cn1.
What is the InChIKey of 5-[4-[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-3-fluoroanilino]-3-(4-fluorophenyl)-1-propan-2-yl-1,6-naphthyridin-4-one?
The InChIKey is CAYUKCQISCJQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N7O/c1-19(2)42-18-28(21-5-7-24(35)8-6-21)32(44)31-30(42)11-12-38-34(31)41-25-9-10-26(29(36)14-25)27-13-22(15-39-33(27)37)23-16-40-43(17-23)20(3)4/h5-20H,1-4H3,(H2,37,39)(H,38,41).
What are the key properties of 5-[4-[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-3-fluoroanilino]-3-(4-fluorophenyl)-1-propan-2-yl-1,6-naphthyridin-4-one?
5-[4-[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-3-fluoroanilino]-3-(4-fluorophenyl)-1-propan-2-yl-1,6-naphthyridin-4-one has a molecular weight of 591.67 g/mol, XLogP of 7.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-3-fluoroanilino]-3-(4-fluorophenyl)-1-propan-2-yl-1,6-naphthyridin-4-one is sourced from PubChem (CID 177376008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).