N-[3-[3-[3-fluoro-4-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide

C33H34FN3O4 — CID 155379265

IUPACN-[3-[3-[3-fluoro-4-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3C)c2C)cc(F)c1CN1CCOC[C@@H]1CO
InChIInChI=1S/C33H34FN3O4/c1-21-25(23-16-29(34)28(32(17-23)40-3)18-37-14-15-41-20-24(37)19-38)8-6-9-26(21)27-10-7-12-30(22(27)2)36-33(39)31-11-4-5-13-35-31/h4-13,16-17,24,38H,14-15,18-20H2,1-3H3,(H,36,39)/t24-/m0/s1
InChIKeyANFXYGWUSHYXJY-DEOSSOPVSA-N
MW555.65 g/mol
LogP5.63
Rot. Bonds8

About N-[3-[3-[3-fluoro-4-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide

N-[3-[3-[3-fluoro-4-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide (PubChem CID 155379265) has the molecular formula C33H34FN3O4 and a molecular weight of 555.65 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-4-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[3-fluoro-4-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
PubChem CID155379265
Molecular FormulaC33H34FN3O4
Molecular Weight555.65 g/mol
Exact Mass555.25
IUPAC NameN-[3-[3-[3-fluoro-4-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3C)c2C)cc(F)c1CN1CCOC[C@@H]1CO
InChIInChI=1S/C33H34FN3O4/c1-21-25(23-16-29(34)28(32(17-23)40-3)18-37-14-15-41-20-24(37)19-38)8-6-9-26(21)27-10-7-12-30(22(27)2)36-33(39)31-11-4-5-13-35-31/h4-13,16-17,24,38H,14-15,18-20H2,1-3H3,(H,36,39)/t24-/m0/s1
InChIKeyANFXYGWUSHYXJY-DEOSSOPVSA-N
XLogP5.63
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-fluoro-4-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[3-[3-fluoro-4-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide (CID 155379265) is N-[3-[3-[3-fluoro-4-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[3-[3-fluoro-4-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[3-[3-fluoro-4-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3C)c2C)cc(F)c1CN1CCOC[C@@H]1CO.
What is the InChIKey of N-[3-[3-[3-fluoro-4-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The InChIKey is ANFXYGWUSHYXJY-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H34FN3O4/c1-21-25(23-16-29(34)28(32(17-23)40-3)18-37-14-15-41-20-24(37)19-38)8-6-9-26(21)27-10-7-12-30(22(27)2)36-33(39)31-11-4-5-13-35-31/h4-13,16-17,24,38H,14-15,18-20H2,1-3H3,(H,36,39)/t24-/m0/s1.
What are the key properties of N-[3-[3-[3-fluoro-4-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
N-[3-[3-[3-fluoro-4-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide has a molecular weight of 555.65 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-fluoro-4-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide is sourced from PubChem (CID 155379265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).