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

C30H29FN4O3S — CID 91309377

IUPACtrans-(1R,2R)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
SMILESCn1ccnc1CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc2c(c1)[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C30H29FN4O3S/c1-34-16-15-32-29(34)19-35(30(36)27-18-25(27)20-5-3-2-4-6-20)23-11-7-21-8-14-28(26(21)17-23)33-39(37,38)24-12-9-22(31)10-13-24/h2-7,9-13,15-17,25,27-28,33H,8,14,18-19H2,1H3/t25-,27+,28+/m0/s1
InChIKeyKGJHQLXMUVNQGZ-KJYTXNCISA-N
MW544.65 g/mol
LogP4.86
Rot. Bonds8

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

trans-(1R,2R)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 91309377) has the molecular formula C30H29FN4O3S and a molecular weight of 544.65 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID91309377
Molecular FormulaC30H29FN4O3S
Molecular Weight544.65 g/mol
Exact Mass544.19
IUPAC Nametrans-(1R,2R)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
SMILESCn1ccnc1CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc2c(c1)[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C30H29FN4O3S/c1-34-16-15-32-29(34)19-35(30(36)27-18-25(27)20-5-3-2-4-6-20)23-11-7-21-8-14-28(26(21)17-23)33-39(37,38)24-12-9-22(31)10-13-24/h2-7,9-13,15-17,25,27-28,33H,8,14,18-19H2,1H3/t25-,27+,28+/m0/s1
InChIKeyKGJHQLXMUVNQGZ-KJYTXNCISA-N
XLogP4.86
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2R)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide (CID 91309377) is trans-(1R,2R)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide is Cn1ccnc1CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc2c(c1)[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of trans-(1R,2R)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is KGJHQLXMUVNQGZ-KJYTXNCISA-N. The full InChI is InChI=1S/C30H29FN4O3S/c1-34-16-15-32-29(34)19-35(30(36)27-18-25(27)20-5-3-2-4-6-20)23-11-7-21-8-14-28(26(21)17-23)33-39(37,38)24-12-9-22(31)10-13-24/h2-7,9-13,15-17,25,27-28,33H,8,14,18-19H2,1H3/t25-,27+,28+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 544.65 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 91309377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).