2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)-4-[(2-methylpropan-2-yl)oxy]butanamide

C31H35ClN4O5 — CID 134323846

IUPAC2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)-4-[(2-methylpropan-2-yl)oxy]butanamide
SMILESCCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(CCOC(C)(C)C)C(=O)Nc2ccc3nn(C)cc3c2)cc1OC
InChIInChI=1S/C31H35ClN4O5/c1-7-27(37)22-10-8-20(32)15-23(22)24-16-29(38)36(18-28(24)40-6)26(12-13-41-31(2,3)4)30(39)33-21-9-11-25-19(14-21)17-35(5)34-25/h8-11,14-18,26H,7,12-13H2,1-6H3,(H,33,39)
InChIKeyOXDRROHXXXCREA-UHFFFAOYSA-N
MW579.10 g/mol
LogP6.04
Rot. Bonds10

About 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)-4-[(2-methylpropan-2-yl)oxy]butanamide

2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)-4-[(2-methylpropan-2-yl)oxy]butanamide (PubChem CID 134323846) has the molecular formula C31H35ClN4O5 and a molecular weight of 579.10 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)-4-[(2-methylpropan-2-yl)oxy]butanamide.

Molecular Properties

Compound Name2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)-4-[(2-methylpropan-2-yl)oxy]butanamide
PubChem CID134323846
Molecular FormulaC31H35ClN4O5
Molecular Weight579.10 g/mol
Exact Mass578.23
IUPAC Name2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)-4-[(2-methylpropan-2-yl)oxy]butanamide
SMILESCCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(CCOC(C)(C)C)C(=O)Nc2ccc3nn(C)cc3c2)cc1OC
InChIInChI=1S/C31H35ClN4O5/c1-7-27(37)22-10-8-20(32)15-23(22)24-16-29(38)36(18-28(24)40-6)26(12-13-41-31(2,3)4)30(39)33-21-9-11-25-19(14-21)17-35(5)34-25/h8-11,14-18,26H,7,12-13H2,1-6H3,(H,33,39)
InChIKeyOXDRROHXXXCREA-UHFFFAOYSA-N
XLogP6.04
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.10
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)-4-[(2-methylpropan-2-yl)oxy]butanamide?
The IUPAC name of 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)-4-[(2-methylpropan-2-yl)oxy]butanamide (CID 134323846) is 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)-4-[(2-methylpropan-2-yl)oxy]butanamide.
What is the SMILES notation for 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)-4-[(2-methylpropan-2-yl)oxy]butanamide?
The canonical SMILES for 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)-4-[(2-methylpropan-2-yl)oxy]butanamide is CCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(CCOC(C)(C)C)C(=O)Nc2ccc3nn(C)cc3c2)cc1OC.
What is the InChIKey of 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)-4-[(2-methylpropan-2-yl)oxy]butanamide?
The InChIKey is OXDRROHXXXCREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O5/c1-7-27(37)22-10-8-20(32)15-23(22)24-16-29(38)36(18-28(24)40-6)26(12-13-41-31(2,3)4)30(39)33-21-9-11-25-19(14-21)17-35(5)34-25/h8-11,14-18,26H,7,12-13H2,1-6H3,(H,33,39).
What are the key properties of 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)-4-[(2-methylpropan-2-yl)oxy]butanamide?
2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)-4-[(2-methylpropan-2-yl)oxy]butanamide has a molecular weight of 579.10 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)-4-[(2-methylpropan-2-yl)oxy]butanamide is sourced from PubChem (CID 134323846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).