N-[4-[2-amino-5-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

C39H42N6O5 — CID 134561251

IUPACN-[4-[2-amino-5-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCCc1ccc(-c2cn(CC3CCOCC3)cc(C(=O)Nc3ccc(-c4cc(-c5cnn(C[C@H]6COCCO6)c5)cnc4N)cc3)c2=O)cc1
InChIInChI=1S/C39H42N6O5/c1-2-26-3-5-29(6-4-26)35-23-44(20-27-11-13-48-14-12-27)24-36(37(35)46)39(47)43-32-9-7-28(8-10-32)34-17-30(18-41-38(34)40)31-19-42-45(21-31)22-33-25-49-15-16-50-33/h3-10,17-19,21,23-24,27,33H,2,11-16,20,22,25H2,1H3,(H2,40,41)(H,43,47)/t33-/m0/s1
InChIKeyRFBIIBVIVNVJSA-XIFFEERXSA-N
MW674.80 g/mol
LogP5.68
Rot. Bonds10

About N-[4-[2-amino-5-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

N-[4-[2-amino-5-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (PubChem CID 134561251) has the molecular formula C39H42N6O5 and a molecular weight of 674.80 g/mol. Its IUPAC name is N-[4-[2-amino-5-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-amino-5-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
PubChem CID134561251
Molecular FormulaC39H42N6O5
Molecular Weight674.80 g/mol
Exact Mass674.32
IUPAC NameN-[4-[2-amino-5-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCCc1ccc(-c2cn(CC3CCOCC3)cc(C(=O)Nc3ccc(-c4cc(-c5cnn(C[C@H]6COCCO6)c5)cnc4N)cc3)c2=O)cc1
InChIInChI=1S/C39H42N6O5/c1-2-26-3-5-29(6-4-26)35-23-44(20-27-11-13-48-14-12-27)24-36(37(35)46)39(47)43-32-9-7-28(8-10-32)34-17-30(18-41-38(34)40)31-19-42-45(21-31)22-33-25-49-15-16-50-33/h3-10,17-19,21,23-24,27,33H,2,11-16,20,22,25H2,1H3,(H2,40,41)(H,43,47)/t33-/m0/s1
InChIKeyRFBIIBVIVNVJSA-XIFFEERXSA-N
XLogP5.68
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.80
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-[2-amino-5-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-5-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The IUPAC name of N-[4-[2-amino-5-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (CID 134561251) is N-[4-[2-amino-5-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-amino-5-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-amino-5-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is CCc1ccc(-c2cn(CC3CCOCC3)cc(C(=O)Nc3ccc(-c4cc(-c5cnn(C[C@H]6COCCO6)c5)cnc4N)cc3)c2=O)cc1.
What is the InChIKey of N-[4-[2-amino-5-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The InChIKey is RFBIIBVIVNVJSA-XIFFEERXSA-N. The full InChI is InChI=1S/C39H42N6O5/c1-2-26-3-5-29(6-4-26)35-23-44(20-27-11-13-48-14-12-27)24-36(37(35)46)39(47)43-32-9-7-28(8-10-32)34-17-30(18-41-38(34)40)31-19-42-45(21-31)22-33-25-49-15-16-50-33/h3-10,17-19,21,23-24,27,33H,2,11-16,20,22,25H2,1H3,(H2,40,41)(H,43,47)/t33-/m0/s1.
What are the key properties of N-[4-[2-amino-5-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
N-[4-[2-amino-5-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 674.80 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-5-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 134561251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).