3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-4-methoxy-N-methylbenzamide

C30H29Cl2N5O4 — CID 71585277

IUPAC3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-4-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(OC)c(-n2nc3c(c2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c1
InChIInChI=1S/C30H29Cl2N5O4/c1-15(2)26-24-25(34-37(26)22-12-17(28(38)33-4)7-10-23(22)41-6)30(40)36(19-13-21(32)29(39)35(5)14-19)27(24)20-9-8-18(31)11-16(20)3/h7-15,27H,1-6H3,(H,33,38)
InChIKeyJGDWYYYDKDRIQZ-UHFFFAOYSA-N
MW594.50 g/mol
LogP5.43
Rot. Bonds6

About 3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-4-methoxy-N-methylbenzamide

3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-4-methoxy-N-methylbenzamide (PubChem CID 71585277) has the molecular formula C30H29Cl2N5O4 and a molecular weight of 594.50 g/mol. Its IUPAC name is 3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-4-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-4-methoxy-N-methylbenzamide
PubChem CID71585277
Molecular FormulaC30H29Cl2N5O4
Molecular Weight594.50 g/mol
Exact Mass593.16
IUPAC Name3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-4-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(OC)c(-n2nc3c(c2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c1
InChIInChI=1S/C30H29Cl2N5O4/c1-15(2)26-24-25(34-37(26)22-12-17(28(38)33-4)7-10-23(22)41-6)30(40)36(19-13-21(32)29(39)35(5)14-19)27(24)20-9-8-18(31)11-16(20)3/h7-15,27H,1-6H3,(H,33,38)
InChIKeyJGDWYYYDKDRIQZ-UHFFFAOYSA-N
XLogP5.43
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.50
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-4-methoxy-N-methylbenzamide?
The IUPAC name of 3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-4-methoxy-N-methylbenzamide (CID 71585277) is 3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-4-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-4-methoxy-N-methylbenzamide?
The canonical SMILES for 3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-4-methoxy-N-methylbenzamide is CNC(=O)c1ccc(OC)c(-n2nc3c(c2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c1.
What is the InChIKey of 3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-4-methoxy-N-methylbenzamide?
The InChIKey is JGDWYYYDKDRIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N5O4/c1-15(2)26-24-25(34-37(26)22-12-17(28(38)33-4)7-10-23(22)41-6)30(40)36(19-13-21(32)29(39)35(5)14-19)27(24)20-9-8-18(31)11-16(20)3/h7-15,27H,1-6H3,(H,33,38).
What are the key properties of 3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-4-methoxy-N-methylbenzamide?
3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-4-methoxy-N-methylbenzamide has a molecular weight of 594.50 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-4-methoxy-N-methylbenzamide is sourced from PubChem (CID 71585277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).