N-(4-tert-butylcyclohexyl)-5-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-4-carboxamide

C22H27F2N3O2 — CID 58091060

IUPACN-(4-tert-butylcyclohexyl)-5-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-4-carboxamide
SMILESCC(C)(C)C1CCC(NC(=O)C2=CCN=C2NC(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C22H27F2N3O2/c1-22(2,3)13-7-9-14(10-8-13)26-20(28)15-11-12-25-19(15)27-21(29)18-16(23)5-4-6-17(18)24/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,26,28)(H,25,27,29)
InChIKeyITXBALFAPMPMHD-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.75
Rot. Bonds3

About N-(4-tert-butylcyclohexyl)-5-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-4-carboxamide

N-(4-tert-butylcyclohexyl)-5-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-4-carboxamide (PubChem CID 58091060) has the molecular formula C22H27F2N3O2 and a molecular weight of 403.47 g/mol. Its IUPAC name is N-(4-tert-butylcyclohexyl)-5-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-4-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylcyclohexyl)-5-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-4-carboxamide
PubChem CID58091060
Molecular FormulaC22H27F2N3O2
Molecular Weight403.47 g/mol
Exact Mass403.21
IUPAC NameN-(4-tert-butylcyclohexyl)-5-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-4-carboxamide
SMILESCC(C)(C)C1CCC(NC(=O)C2=CCN=C2NC(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C22H27F2N3O2/c1-22(2,3)13-7-9-14(10-8-13)26-20(28)15-11-12-25-19(15)27-21(29)18-16(23)5-4-6-17(18)24/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,26,28)(H,25,27,29)
InChIKeyITXBALFAPMPMHD-UHFFFAOYSA-N
XLogP3.75
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylcyclohexyl)-5-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-4-carboxamide?
The IUPAC name of N-(4-tert-butylcyclohexyl)-5-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-4-carboxamide (CID 58091060) is N-(4-tert-butylcyclohexyl)-5-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-4-carboxamide.
What is the SMILES notation for N-(4-tert-butylcyclohexyl)-5-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-4-carboxamide?
The canonical SMILES for N-(4-tert-butylcyclohexyl)-5-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-4-carboxamide is CC(C)(C)C1CCC(NC(=O)C2=CCN=C2NC(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of N-(4-tert-butylcyclohexyl)-5-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-4-carboxamide?
The InChIKey is ITXBALFAPMPMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O2/c1-22(2,3)13-7-9-14(10-8-13)26-20(28)15-11-12-25-19(15)27-21(29)18-16(23)5-4-6-17(18)24/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,26,28)(H,25,27,29).
What are the key properties of N-(4-tert-butylcyclohexyl)-5-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-4-carboxamide?
N-(4-tert-butylcyclohexyl)-5-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-4-carboxamide has a molecular weight of 403.47 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylcyclohexyl)-5-[(2,6-difluorobenzoyl)amino]-2H-pyrrole-4-carboxamide is sourced from PubChem (CID 58091060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).