cis-(1S,2R)-2-(3-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide

C30H28F2N4O3S — CID 59914062

IUPACcis-(1S,2R)-2-(3-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
SMILESCn1ccnc1CN(C(=O)[C@H]1C[C@H]1c1cccc(F)c1)c1ccc2c(c1)[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C30H28F2N4O3S/c1-35-14-13-33-29(35)18-36(30(37)27-17-25(27)20-3-2-4-22(32)15-20)23-9-5-19-6-12-28(26(19)16-23)34-40(38,39)24-10-7-21(31)8-11-24/h2-5,7-11,13-16,25,27-28,34H,6,12,17-18H2,1H3/t25-,27-,28+/m0/s1
InChIKeyQGXQCWQIXCWNCY-RZDMPUFOSA-N
MW562.64 g/mol
LogP5.00
Rot. Bonds8

About cis-(1S,2R)-2-(3-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide

cis-(1S,2R)-2-(3-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 59914062) has the molecular formula C30H28F2N4O3S and a molecular weight of 562.64 g/mol. Its IUPAC name is cis-(1S,2R)-2-(3-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-(3-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
PubChem CID59914062
Molecular FormulaC30H28F2N4O3S
Molecular Weight562.64 g/mol
Exact Mass562.19
IUPAC Namecis-(1S,2R)-2-(3-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
SMILESCn1ccnc1CN(C(=O)[C@H]1C[C@H]1c1cccc(F)c1)c1ccc2c(c1)[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C30H28F2N4O3S/c1-35-14-13-33-29(35)18-36(30(37)27-17-25(27)20-3-2-4-22(32)15-20)23-9-5-19-6-12-28(26(19)16-23)34-40(38,39)24-10-7-21(31)8-11-24/h2-5,7-11,13-16,25,27-28,34H,6,12,17-18H2,1H3/t25-,27-,28+/m0/s1
InChIKeyQGXQCWQIXCWNCY-RZDMPUFOSA-N
XLogP5.00
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.64
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(3-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-(3-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide (CID 59914062) is cis-(1S,2R)-2-(3-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-(3-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-(3-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide is Cn1ccnc1CN(C(=O)[C@H]1C[C@H]1c1cccc(F)c1)c1ccc2c(c1)[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of cis-(1S,2R)-2-(3-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is QGXQCWQIXCWNCY-RZDMPUFOSA-N. The full InChI is InChI=1S/C30H28F2N4O3S/c1-35-14-13-33-29(35)18-36(30(37)27-17-25(27)20-3-2-4-22(32)15-20)23-9-5-19-6-12-28(26(19)16-23)34-40(38,39)24-10-7-21(31)8-11-24/h2-5,7-11,13-16,25,27-28,34H,6,12,17-18H2,1H3/t25-,27-,28+/m0/s1.
What are the key properties of cis-(1S,2R)-2-(3-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
cis-(1S,2R)-2-(3-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 562.64 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(3-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59914062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).