4-[3-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C33H32N6O5 — CID 67127922

IUPAC4-[3-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)c1cccc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3cccc(C4=CCN(C(=O)O)CC4)c3)c2)c1
InChIInChI=1S/C33H32N6O5/c1-33(2,3)44-31(41)25-9-5-8-24(17-25)30(40)36-26-18-27(37-28(19-26)38-29-20-34-12-13-35-29)23-7-4-6-22(16-23)21-10-14-39(15-11-21)32(42)43/h4-10,12-13,16-20H,11,14-15H2,1-3H3,(H,42,43)(H2,35,36,37,38,40)
InChIKeyVSDBNDCRSCRBCD-UHFFFAOYSA-N
MW592.66 g/mol
LogP6.26
Rot. Bonds7

About 4-[3-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[3-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 67127922) has the molecular formula C33H32N6O5 and a molecular weight of 592.66 g/mol. Its IUPAC name is 4-[3-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID67127922
Molecular FormulaC33H32N6O5
Molecular Weight592.66 g/mol
Exact Mass592.24
IUPAC Name4-[3-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)c1cccc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3cccc(C4=CCN(C(=O)O)CC4)c3)c2)c1
InChIInChI=1S/C33H32N6O5/c1-33(2,3)44-31(41)25-9-5-8-24(17-25)30(40)36-26-18-27(37-28(19-26)38-29-20-34-12-13-35-29)23-7-4-6-22(16-23)21-10-14-39(15-11-21)32(42)43/h4-10,12-13,16-20H,11,14-15H2,1-3H3,(H,42,43)(H2,35,36,37,38,40)
InChIKeyVSDBNDCRSCRBCD-UHFFFAOYSA-N
XLogP6.26
TPSA146.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[3-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[3-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 67127922) is 4-[3-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[3-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is CC(C)(C)OC(=O)c1cccc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3cccc(C4=CCN(C(=O)O)CC4)c3)c2)c1.
What is the InChIKey of 4-[3-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is VSDBNDCRSCRBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O5/c1-33(2,3)44-31(41)25-9-5-8-24(17-25)30(40)36-26-18-27(37-28(19-26)38-29-20-34-12-13-35-29)23-7-4-6-22(16-23)21-10-14-39(15-11-21)32(42)43/h4-10,12-13,16-20H,11,14-15H2,1-3H3,(H,42,43)(H2,35,36,37,38,40).
What are the key properties of 4-[3-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[3-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 592.66 g/mol, XLogP of 6.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 67127922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).