3-amino-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoro-N-[(3Z,5Z)-4-piperidin-1-ylhepta-1,3,5-trien-3-yl]pyridine-2-carboxamide

C31H31F3N4O2 — CID 145468709

IUPAC3-amino-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoro-N-[(3Z,5Z)-4-piperidin-1-ylhepta-1,3,5-trien-3-yl]pyridine-2-carboxamide
SMILESC=C/C(NC(=O)c1nc(-c2c(F)ccc(OCc3ccccc3)c2F)c(F)cc1N)=C(\C=C/C)N1CCCCC1
InChIInChI=1S/C31H31F3N4O2/c1-3-11-25(38-16-9-6-10-17-38)24(4-2)36-31(39)30-23(35)18-22(33)29(37-30)27-21(32)14-15-26(28(27)34)40-19-20-12-7-5-8-13-20/h3-5,7-8,11-15,18H,2,6,9-10,16-17,19,35H2,1H3,(H,36,39)/b11-3-,25-24-
InChIKeyXTDPARZJCGLBLP-QDIOKBMHSA-N
MW548.61 g/mol
LogP6.52
Rot. Bonds9

About 3-amino-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoro-N-[(3Z,5Z)-4-piperidin-1-ylhepta-1,3,5-trien-3-yl]pyridine-2-carboxamide

3-amino-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoro-N-[(3Z,5Z)-4-piperidin-1-ylhepta-1,3,5-trien-3-yl]pyridine-2-carboxamide (PubChem CID 145468709) has the molecular formula C31H31F3N4O2 and a molecular weight of 548.61 g/mol. Its IUPAC name is 3-amino-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoro-N-[(3Z,5Z)-4-piperidin-1-ylhepta-1,3,5-trien-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoro-N-[(3Z,5Z)-4-piperidin-1-ylhepta-1,3,5-trien-3-yl]pyridine-2-carboxamide
PubChem CID145468709
Molecular FormulaC31H31F3N4O2
Molecular Weight548.61 g/mol
Exact Mass548.24
IUPAC Name3-amino-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoro-N-[(3Z,5Z)-4-piperidin-1-ylhepta-1,3,5-trien-3-yl]pyridine-2-carboxamide
SMILESC=C/C(NC(=O)c1nc(-c2c(F)ccc(OCc3ccccc3)c2F)c(F)cc1N)=C(\C=C/C)N1CCCCC1
InChIInChI=1S/C31H31F3N4O2/c1-3-11-25(38-16-9-6-10-17-38)24(4-2)36-31(39)30-23(35)18-22(33)29(37-30)27-21(32)14-15-26(28(27)34)40-19-20-12-7-5-8-13-20/h3-5,7-8,11-15,18H,2,6,9-10,16-17,19,35H2,1H3,(H,36,39)/b11-3-,25-24-
InChIKeyXTDPARZJCGLBLP-QDIOKBMHSA-N
XLogP6.52
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoro-N-[(3Z,5Z)-4-piperidin-1-ylhepta-1,3,5-trien-3-yl]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoro-N-[(3Z,5Z)-4-piperidin-1-ylhepta-1,3,5-trien-3-yl]pyridine-2-carboxamide (CID 145468709) is 3-amino-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoro-N-[(3Z,5Z)-4-piperidin-1-ylhepta-1,3,5-trien-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoro-N-[(3Z,5Z)-4-piperidin-1-ylhepta-1,3,5-trien-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoro-N-[(3Z,5Z)-4-piperidin-1-ylhepta-1,3,5-trien-3-yl]pyridine-2-carboxamide is C=C/C(NC(=O)c1nc(-c2c(F)ccc(OCc3ccccc3)c2F)c(F)cc1N)=C(\C=C/C)N1CCCCC1.
What is the InChIKey of 3-amino-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoro-N-[(3Z,5Z)-4-piperidin-1-ylhepta-1,3,5-trien-3-yl]pyridine-2-carboxamide?
The InChIKey is XTDPARZJCGLBLP-QDIOKBMHSA-N. The full InChI is InChI=1S/C31H31F3N4O2/c1-3-11-25(38-16-9-6-10-17-38)24(4-2)36-31(39)30-23(35)18-22(33)29(37-30)27-21(32)14-15-26(28(27)34)40-19-20-12-7-5-8-13-20/h3-5,7-8,11-15,18H,2,6,9-10,16-17,19,35H2,1H3,(H,36,39)/b11-3-,25-24-.
What are the key properties of 3-amino-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoro-N-[(3Z,5Z)-4-piperidin-1-ylhepta-1,3,5-trien-3-yl]pyridine-2-carboxamide?
3-amino-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoro-N-[(3Z,5Z)-4-piperidin-1-ylhepta-1,3,5-trien-3-yl]pyridine-2-carboxamide has a molecular weight of 548.61 g/mol, XLogP of 6.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoro-N-[(3Z,5Z)-4-piperidin-1-ylhepta-1,3,5-trien-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 145468709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).