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

C35H35FN6O3 — CID 129110694

IUPACN-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCCn1cc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5)c4=O)cc3F)c2)cn1
InChIInChI=1S/C35H35FN6O3/c1-3-42-19-26(17-39-42)25-14-29(34(37)38-16-25)28-9-8-27(15-32(28)36)40-35(44)31-21-41(18-23-10-12-45-13-11-23)20-30(33(31)43)24-6-4-22(2)5-7-24/h4-9,14-17,19-21,23H,3,10-13,18H2,1-2H3,(H2,37,38)(H,40,44)
InChIKeyRQAATFYANFZYNJ-UHFFFAOYSA-N
MW606.70 g/mol
LogP6.17
Rot. Bonds8

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

N-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (PubChem CID 129110694) has the molecular formula C35H35FN6O3 and a molecular weight of 606.70 g/mol. Its IUPAC name is N-[4-[2-amino-5-(1-ethylpyrazol-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-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
PubChem CID129110694
Molecular FormulaC35H35FN6O3
Molecular Weight606.70 g/mol
Exact Mass606.28
IUPAC NameN-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCCn1cc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5)c4=O)cc3F)c2)cn1
InChIInChI=1S/C35H35FN6O3/c1-3-42-19-26(17-39-42)25-14-29(34(37)38-16-25)28-9-8-27(15-32(28)36)40-35(44)31-21-41(18-23-10-12-45-13-11-23)20-30(33(31)43)24-6-4-22(2)5-7-24/h4-9,14-17,19-21,23H,3,10-13,18H2,1-2H3,(H2,37,38)(H,40,44)
InChIKeyRQAATFYANFZYNJ-UHFFFAOYSA-N
XLogP6.17
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 56.17
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-ethylpyrazol-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-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (CID 129110694) is N-[4-[2-amino-5-(1-ethylpyrazol-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-ethylpyrazol-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-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is CCn1cc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5)c4=O)cc3F)c2)cn1.
What is the InChIKey of N-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The InChIKey is RQAATFYANFZYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O3/c1-3-42-19-26(17-39-42)25-14-29(34(37)38-16-25)28-9-8-27(15-32(28)36)40-35(44)31-21-41(18-23-10-12-45-13-11-23)20-30(33(31)43)24-6-4-22(2)5-7-24/h4-9,14-17,19-21,23H,3,10-13,18H2,1-2H3,(H2,37,38)(H,40,44).
What are the key properties of N-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
N-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 606.70 g/mol, XLogP of 6.17, 8 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-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 129110694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).