2-(3,4-difluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide

C31H29F3N4O3S — CID 21358945

IUPAC2-(3,4-difluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
SMILESCn1ccnc1CN(C(=O)C1CC1c1ccc(F)c(F)c1)c1ccc2c(c1)C(NS(=O)(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C31H29F3N4O3S/c1-37-14-13-35-30(37)18-38(31(39)26-17-24(26)20-6-12-27(33)28(34)15-20)22-9-5-19-3-2-4-29(25(19)16-22)36-42(40,41)23-10-7-21(32)8-11-23/h5-16,24,26,29,36H,2-4,17-18H2,1H3
InChIKeyDAYIUDGZEAFOQI-UHFFFAOYSA-N
MW594.66 g/mol
LogP5.53
Rot. Bonds8

About 2-(3,4-difluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide

2-(3,4-difluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 21358945) has the molecular formula C31H29F3N4O3S and a molecular weight of 594.66 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
PubChem CID21358945
Molecular FormulaC31H29F3N4O3S
Molecular Weight594.66 g/mol
Exact Mass594.19
IUPAC Name2-(3,4-difluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
SMILESCn1ccnc1CN(C(=O)C1CC1c1ccc(F)c(F)c1)c1ccc2c(c1)C(NS(=O)(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C31H29F3N4O3S/c1-37-14-13-35-30(37)18-38(31(39)26-17-24(26)20-6-12-27(33)28(34)15-20)22-9-5-19-3-2-4-29(25(19)16-22)36-42(40,41)23-10-7-21(32)8-11-23/h5-16,24,26,29,36H,2-4,17-18H2,1H3
InChIKeyDAYIUDGZEAFOQI-UHFFFAOYSA-N
XLogP5.53
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.66
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3,4-difluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-(3,4-difluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide (CID 21358945) is 2-(3,4-difluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-(3,4-difluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-(3,4-difluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide is Cn1ccnc1CN(C(=O)C1CC1c1ccc(F)c(F)c1)c1ccc2c(c1)C(NS(=O)(=O)c1ccc(F)cc1)CCC2.
What is the InChIKey of 2-(3,4-difluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is DAYIUDGZEAFOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O3S/c1-37-14-13-35-30(37)18-38(31(39)26-17-24(26)20-6-12-27(33)28(34)15-20)22-9-5-19-3-2-4-29(25(19)16-22)36-42(40,41)23-10-7-21(32)8-11-23/h5-16,24,26,29,36H,2-4,17-18H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
2-(3,4-difluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 594.66 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 21358945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).