N-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

C34H33FN6O3 — CID 163200973

IUPACN-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCc1ccc(-c2cn(CC3CCOCC3)cc(C(=O)Nc3ccc(-c4cc(-c5cnn(C)c5)cnc4N)c(F)c3)c2=O)cc1
InChIInChI=1S/C34H33FN6O3/c1-21-3-5-23(6-4-21)29-19-41(17-22-9-11-44-12-10-22)20-30(32(29)42)34(43)39-26-7-8-27(31(35)14-26)28-13-24(15-37-33(28)36)25-16-38-40(2)18-25/h3-8,13-16,18-20,22H,9-12,17H2,1-2H3,(H2,36,37)(H,39,43)
InChIKeyXVJQKOIBNAWHNV-UHFFFAOYSA-N
MW592.68 g/mol
LogP5.69
Rot. Bonds7

About N-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

N-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (PubChem CID 163200973) has the molecular formula C34H33FN6O3 and a molecular weight of 592.68 g/mol. Its IUPAC name is N-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
PubChem CID163200973
Molecular FormulaC34H33FN6O3
Molecular Weight592.68 g/mol
Exact Mass592.26
IUPAC NameN-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCc1ccc(-c2cn(CC3CCOCC3)cc(C(=O)Nc3ccc(-c4cc(-c5cnn(C)c5)cnc4N)c(F)c3)c2=O)cc1
InChIInChI=1S/C34H33FN6O3/c1-21-3-5-23(6-4-21)29-19-41(17-22-9-11-44-12-10-22)20-30(32(29)42)34(43)39-26-7-8-27(31(35)14-26)28-13-24(15-37-33(28)36)25-16-38-40(2)18-25/h3-8,13-16,18-20,22H,9-12,17H2,1-2H3,(H2,36,37)(H,39,43)
InChIKeyXVJQKOIBNAWHNV-UHFFFAOYSA-N
XLogP5.69
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The IUPAC name of N-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (CID 163200973) is N-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is Cc1ccc(-c2cn(CC3CCOCC3)cc(C(=O)Nc3ccc(-c4cc(-c5cnn(C)c5)cnc4N)c(F)c3)c2=O)cc1.
What is the InChIKey of N-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The InChIKey is XVJQKOIBNAWHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O3/c1-21-3-5-23(6-4-21)29-19-41(17-22-9-11-44-12-10-22)20-30(32(29)42)34(43)39-26-7-8-27(31(35)14-26)28-13-24(15-37-33(28)36)25-16-38-40(2)18-25/h3-8,13-16,18-20,22H,9-12,17H2,1-2H3,(H2,36,37)(H,39,43).
What are the key properties of N-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
N-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 592.68 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 163200973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).