N-[3-chloro-4-(3-piperazin-1-ylpropylcarbamoyl)phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide

C27H28ClF2N7O3 — CID 168865142

IUPACN-[3-chloro-4-(3-piperazin-1-ylpropylcarbamoyl)phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
SMILESCn1c(-c2ccc(OCC#N)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)NCCCN2CCNCC2)c(Cl)c1
InChIInChI=1S/C27H28ClF2N7O3/c1-36-21(19-5-6-22(40-14-7-31)24(30)23(19)29)16-34-25(36)27(39)35-17-3-4-18(20(28)15-17)26(38)33-8-2-11-37-12-9-32-10-13-37/h3-6,15-16,32H,2,8-14H2,1H3,(H,33,38)(H,35,39)
InChIKeySQJYLYFKDPSMNP-UHFFFAOYSA-N
MW572.02 g/mol
LogP3.20
Rot. Bonds10

About N-[3-chloro-4-(3-piperazin-1-ylpropylcarbamoyl)phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-(3-piperazin-1-ylpropylcarbamoyl)phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide (PubChem CID 168865142) has the molecular formula C27H28ClF2N7O3 and a molecular weight of 572.02 g/mol. Its IUPAC name is N-[3-chloro-4-(3-piperazin-1-ylpropylcarbamoyl)phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(3-piperazin-1-ylpropylcarbamoyl)phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
PubChem CID168865142
Molecular FormulaC27H28ClF2N7O3
Molecular Weight572.02 g/mol
Exact Mass571.19
IUPAC NameN-[3-chloro-4-(3-piperazin-1-ylpropylcarbamoyl)phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
SMILESCn1c(-c2ccc(OCC#N)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)NCCCN2CCNCC2)c(Cl)c1
InChIInChI=1S/C27H28ClF2N7O3/c1-36-21(19-5-6-22(40-14-7-31)24(30)23(19)29)16-34-25(36)27(39)35-17-3-4-18(20(28)15-17)26(38)33-8-2-11-37-12-9-32-10-13-37/h3-6,15-16,32H,2,8-14H2,1H3,(H,33,38)(H,35,39)
InChIKeySQJYLYFKDPSMNP-UHFFFAOYSA-N
XLogP3.20
TPSA124.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.02
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-piperazin-1-ylpropylcarbamoyl)phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[3-chloro-4-(3-piperazin-1-ylpropylcarbamoyl)phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide (CID 168865142) is N-[3-chloro-4-(3-piperazin-1-ylpropylcarbamoyl)phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(3-piperazin-1-ylpropylcarbamoyl)phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-(3-piperazin-1-ylpropylcarbamoyl)phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide is Cn1c(-c2ccc(OCC#N)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)NCCCN2CCNCC2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(3-piperazin-1-ylpropylcarbamoyl)phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
The InChIKey is SQJYLYFKDPSMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2N7O3/c1-36-21(19-5-6-22(40-14-7-31)24(30)23(19)29)16-34-25(36)27(39)35-17-3-4-18(20(28)15-17)26(38)33-8-2-11-37-12-9-32-10-13-37/h3-6,15-16,32H,2,8-14H2,1H3,(H,33,38)(H,35,39).
What are the key properties of N-[3-chloro-4-(3-piperazin-1-ylpropylcarbamoyl)phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
N-[3-chloro-4-(3-piperazin-1-ylpropylcarbamoyl)phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 572.02 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3-piperazin-1-ylpropylcarbamoyl)phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 168865142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).