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

C32H32FN5O3S — CID 23388749

IUPACN-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-phenylcyclopropane-1-carboxamide
SMILESCN(C)c1ncc(CN(C(=O)C2CC2c2ccccc2)c2ccc3c(c2)C(NS(=O)(=O)c2ccc(F)cc2)CC3)cn1
InChIInChI=1S/C32H32FN5O3S/c1-37(2)32-34-18-21(19-35-32)20-38(31(39)29-17-27(29)22-6-4-3-5-7-22)25-12-8-23-9-15-30(28(23)16-25)36-42(40,41)26-13-10-24(33)11-14-26/h3-8,10-14,16,18-19,27,29-30,36H,9,15,17,20H2,1-2H3
InChIKeyWRSOHABDUVPXCQ-UHFFFAOYSA-N
MW585.71 g/mol
LogP4.98
Rot. Bonds9

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

N-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 23388749) has the molecular formula C32H32FN5O3S and a molecular weight of 585.71 g/mol. Its IUPAC name is N-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-phenylcyclopropane-1-carboxamide
PubChem CID23388749
Molecular FormulaC32H32FN5O3S
Molecular Weight585.71 g/mol
Exact Mass585.22
IUPAC NameN-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-phenylcyclopropane-1-carboxamide
SMILESCN(C)c1ncc(CN(C(=O)C2CC2c2ccccc2)c2ccc3c(c2)C(NS(=O)(=O)c2ccc(F)cc2)CC3)cn1
InChIInChI=1S/C32H32FN5O3S/c1-37(2)32-34-18-21(19-35-32)20-38(31(39)29-17-27(29)22-6-4-3-5-7-22)25-12-8-23-9-15-30(28(23)16-25)36-42(40,41)26-13-10-24(33)11-14-26/h3-8,10-14,16,18-19,27,29-30,36H,9,15,17,20H2,1-2H3
InChIKeyWRSOHABDUVPXCQ-UHFFFAOYSA-N
XLogP4.98
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.71
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-phenylcyclopropane-1-carboxamide (CID 23388749) is N-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-phenylcyclopropane-1-carboxamide is CN(C)c1ncc(CN(C(=O)C2CC2c2ccccc2)c2ccc3c(c2)C(NS(=O)(=O)c2ccc(F)cc2)CC3)cn1.
What is the InChIKey of N-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is WRSOHABDUVPXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O3S/c1-37(2)32-34-18-21(19-35-32)20-38(31(39)29-17-27(29)22-6-4-3-5-7-22)25-12-8-23-9-15-30(28(23)16-25)36-42(40,41)26-13-10-24(33)11-14-26/h3-8,10-14,16,18-19,27,29-30,36H,9,15,17,20H2,1-2H3.
What are the key properties of N-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-phenylcyclopropane-1-carboxamide?
N-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 585.71 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-N-[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 23388749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).