2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile

C29H24Cl2FN5O2 — CID 86766915

IUPAC2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile
SMILESCOc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cccc(Cl)c1F)C2=O
InChIInChI=1S/C29H24Cl2FN5O2/c1-15(2)36-27-25(35-28(36)20-13-18(10-11-33)34-14-23(20)39-4)29(38)37(22-7-5-6-21(31)24(22)32)26(27)19-9-8-17(30)12-16(19)3/h5-9,12-15,26H,10H2,1-4H3
InChIKeyWKQVUFZCWPVAIV-UHFFFAOYSA-N
MW564.45 g/mol
LogP7.10
Rot. Bonds6

About 2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile

2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile (PubChem CID 86766915) has the molecular formula C29H24Cl2FN5O2 and a molecular weight of 564.45 g/mol. Its IUPAC name is 2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile
PubChem CID86766915
Molecular FormulaC29H24Cl2FN5O2
Molecular Weight564.45 g/mol
Exact Mass563.13
IUPAC Name2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile
SMILESCOc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cccc(Cl)c1F)C2=O
InChIInChI=1S/C29H24Cl2FN5O2/c1-15(2)36-27-25(35-28(36)20-13-18(10-11-33)34-14-23(20)39-4)29(38)37(22-7-5-6-21(31)24(22)32)26(27)19-9-8-17(30)12-16(19)3/h5-9,12-15,26H,10H2,1-4H3
InChIKeyWKQVUFZCWPVAIV-UHFFFAOYSA-N
XLogP7.10
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.45
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile (CID 86766915) is 2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile is COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cccc(Cl)c1F)C2=O.
What is the InChIKey of 2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile?
The InChIKey is WKQVUFZCWPVAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2FN5O2/c1-15(2)36-27-25(35-28(36)20-13-18(10-11-33)34-14-23(20)39-4)29(38)37(22-7-5-6-21(31)24(22)32)26(27)19-9-8-17(30)12-16(19)3/h5-9,12-15,26H,10H2,1-4H3.
What are the key properties of 2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile?
2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile has a molecular weight of 564.45 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile is sourced from PubChem (CID 86766915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).