N-[(1R)-1-[6-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-propan-2-ylpyrazole-3-carboxamide

C26H32F5N7O3 — CID 175863989

IUPACN-[(1R)-1-[6-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)N[C@@H](COC(C)(C)C(F)(F)F)c1nc2ccc([C@@H](C)N3CC(F)(F)CNC3=O)cc2[nH]1
InChIInChI=1S/C26H32F5N7O3/c1-14(2)38-20(8-9-33-38)22(39)36-19(11-41-24(4,5)26(29,30)31)21-34-17-7-6-16(10-18(17)35-21)15(3)37-13-25(27,28)12-32-23(37)40/h6-10,14-15,19H,11-13H2,1-5H3,(H,32,40)(H,34,35)(H,36,39)/t15-,19+/m1/s1
InChIKeyTXRYJBZLOYJVNR-BEFAXECRSA-N
MW585.58 g/mol
LogP4.89
Rot. Bonds9

About N-[(1R)-1-[6-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(1R)-1-[6-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 175863989) has the molecular formula C26H32F5N7O3 and a molecular weight of 585.58 g/mol. Its IUPAC name is N-[(1R)-1-[6-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[6-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID175863989
Molecular FormulaC26H32F5N7O3
Molecular Weight585.58 g/mol
Exact Mass585.25
IUPAC NameN-[(1R)-1-[6-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)N[C@@H](COC(C)(C)C(F)(F)F)c1nc2ccc([C@@H](C)N3CC(F)(F)CNC3=O)cc2[nH]1
InChIInChI=1S/C26H32F5N7O3/c1-14(2)38-20(8-9-33-38)22(39)36-19(11-41-24(4,5)26(29,30)31)21-34-17-7-6-16(10-18(17)35-21)15(3)37-13-25(27,28)12-32-23(37)40/h6-10,14-15,19H,11-13H2,1-5H3,(H,32,40)(H,34,35)(H,36,39)/t15-,19+/m1/s1
InChIKeyTXRYJBZLOYJVNR-BEFAXECRSA-N
XLogP4.89
TPSA117.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.58
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-[6-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-propan-2-ylpyrazole-3-carboxamide with MolForge

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Related Compounds

3-[(1R)-1-[6-[(R)-cyclopropyl-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)methyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1-propan-2-ylpyrazole-5-carboxamide
CID 177107917
N-[1-[6-[cyclopropyl-[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2-methoxyethyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 178008706
N-[(R)-[2-[(1R)-1-amino-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 171777805
(R)-N-[(1R)-1-[5-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide
CID 171778858
N-[(S)-[6-(1-amino-2-cyclobutylethyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide
CID 171777726
N-[[6-(1-aminopropyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide;hydrochloride
CID 175566186
N-[(1S)-1-[7-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-5,5-difluoro-4,4-dimethylhexyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 168729892
tert-butyl N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]carbamate
CID 67048287
N-[1-[6-[(2-oxo-1,3-diazinan-1-yl)methyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,5-oxadiazole-3-carboxamide
CID 178008054
N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 166499869
N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide
CID 70285125
N-[1,1-dicyclopropyl-3-[2-fluoro-4-[(1S)-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 176896869

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[6-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(1R)-1-[6-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 175863989) is N-[(1R)-1-[6-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[6-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[6-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)N[C@@H](COC(C)(C)C(F)(F)F)c1nc2ccc([C@@H](C)N3CC(F)(F)CNC3=O)cc2[nH]1.
What is the InChIKey of N-[(1R)-1-[6-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is TXRYJBZLOYJVNR-BEFAXECRSA-N. The full InChI is InChI=1S/C26H32F5N7O3/c1-14(2)38-20(8-9-33-38)22(39)36-19(11-41-24(4,5)26(29,30)31)21-34-17-7-6-16(10-18(17)35-21)15(3)37-13-25(27,28)12-32-23(37)40/h6-10,14-15,19H,11-13H2,1-5H3,(H,32,40)(H,34,35)(H,36,39)/t15-,19+/m1/s1.
What are the key properties of N-[(1R)-1-[6-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[(1R)-1-[6-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 585.58 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[6-[(1R)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 175863989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).