[5-amino-1-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate

C29H26F2N6O3 — CID 77420753

IUPAC[5-amino-1-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
SMILESNc1ccc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1N1CC(N)CC(OC(=O)c2ccccc2)C1
InChIInChI=1S/C29H26F2N6O3/c30-20-7-4-8-21(31)26(20)23-10-9-22(33)27(35-23)28(38)36-24-14-34-12-11-25(24)37-15-18(32)13-19(16-37)40-29(39)17-5-2-1-3-6-17/h1-12,14,18-19H,13,15-16,32-33H2,(H,36,38)
InChIKeyQOLUIOGLWBYFPH-UHFFFAOYSA-N
MW544.56 g/mol
LogP4.02
Rot. Bonds6

About [5-amino-1-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate

[5-amino-1-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate (PubChem CID 77420753) has the molecular formula C29H26F2N6O3 and a molecular weight of 544.56 g/mol. Its IUPAC name is [5-amino-1-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate.

Molecular Properties

Compound Name[5-amino-1-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
PubChem CID77420753
Molecular FormulaC29H26F2N6O3
Molecular Weight544.56 g/mol
Exact Mass544.20
IUPAC Name[5-amino-1-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
SMILESNc1ccc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1N1CC(N)CC(OC(=O)c2ccccc2)C1
InChIInChI=1S/C29H26F2N6O3/c30-20-7-4-8-21(31)26(20)23-10-9-22(33)27(35-23)28(38)36-24-14-34-12-11-25(24)37-15-18(32)13-19(16-37)40-29(39)17-5-2-1-3-6-17/h1-12,14,18-19H,13,15-16,32-33H2,(H,36,38)
InChIKeyQOLUIOGLWBYFPH-UHFFFAOYSA-N
XLogP4.02
TPSA136.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Antrafenine
CID 68723
3-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2-methoxyphenyl)pyridine-2-carboxamide
CID 68187495
3-amino-N-(4-((3R,4R)-3-amino-4-hydroxy-piperidin-1-yl)pyridin-3-yl)-6-(2,6-difluorophenyl)picolinamide
CID 69042864
N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
CID 72548436
N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
CID 91937592
N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
CID 91937610
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 91937628
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 91937654
4-fluoro-N-[(2S)-1-(2-oxospiro[1H-pyrido[3,2-d][1,3]oxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide
CID 166627575
[(1S,2R,4R)-2-amino-4-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]cyclohexyl] acetate
CID 46178457
[(3S,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
CID 59455670
N-(1-(3,5-difluorobenzyl)piperidin-4-yl)-5-(3-(4-fluorobenzyloxy) azetidine-1-carbonyl)picolinamide
CID 66710575

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate?
The IUPAC name of [5-amino-1-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate (CID 77420753) is [5-amino-1-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate.
What is the SMILES notation for [5-amino-1-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate?
The canonical SMILES for [5-amino-1-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate is Nc1ccc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1N1CC(N)CC(OC(=O)c2ccccc2)C1.
What is the InChIKey of [5-amino-1-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate?
The InChIKey is QOLUIOGLWBYFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O3/c30-20-7-4-8-21(31)26(20)23-10-9-22(33)27(35-23)28(38)36-24-14-34-12-11-25(24)37-15-18(32)13-19(16-37)40-29(39)17-5-2-1-3-6-17/h1-12,14,18-19H,13,15-16,32-33H2,(H,36,38).
What are the key properties of [5-amino-1-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate?
[5-amino-1-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate has a molecular weight of 544.56 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate is sourced from PubChem (CID 77420753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).