N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1H-benzimidazole-2-carboxamide

C22H23F3N6O4 — CID 171558781

IUPACN-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1H-benzimidazole-2-carboxamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H23F3N6O4/c1-21(2)34-17-13(28-16-9-26-8-15(31-16)22(23,24)25)10-33-14(18(17)35-21)7-27-20(32)19-29-11-5-3-4-6-12(11)30-19/h3-6,8-9,13-14,17-18H,7,10H2,1-2H3,(H,27,32)(H,28,31)(H,29,30)/t13-,14+,17+,18-/m0/s1
InChIKeyILRTVIPYJJBZLA-JFTQMJAMSA-N
MW492.46 g/mol
LogP2.50
Rot. Bonds5

About N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1H-benzimidazole-2-carboxamide

N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1H-benzimidazole-2-carboxamide (PubChem CID 171558781) has the molecular formula C22H23F3N6O4 and a molecular weight of 492.46 g/mol. Its IUPAC name is N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1H-benzimidazole-2-carboxamide
PubChem CID171558781
Molecular FormulaC22H23F3N6O4
Molecular Weight492.46 g/mol
Exact Mass492.17
IUPAC NameN-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1H-benzimidazole-2-carboxamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H23F3N6O4/c1-21(2)34-17-13(28-16-9-26-8-15(31-16)22(23,24)25)10-33-14(18(17)35-21)7-27-20(32)19-29-11-5-3-4-6-12(11)30-19/h3-6,8-9,13-14,17-18H,7,10H2,1-2H3,(H,27,32)(H,28,31)(H,29,30)/t13-,14+,17+,18-/m0/s1
InChIKeyILRTVIPYJJBZLA-JFTQMJAMSA-N
XLogP2.50
TPSA123.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1H-benzimidazole-2-carboxamide with MolForge

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Related Compounds

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US20240174652, Example 2
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US20240174652, Example 9
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US20240174652, Example 11
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US20240174652, Example 10
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US20240174652, Example 8
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2-[[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]-methylamino]-N-methylacetamide
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N-[(R)-[1-(2,2-difluoroethyl)-5,6-difluorobenzimidazol-2-yl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide
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CID 171534913
N-[(S)-[1-(2,2-difluoroethyl)-5-fluorobenzimidazol-2-yl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-methylpyrazine-2-carboxamide
CID 171535049

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1H-benzimidazole-2-carboxamide (CID 171558781) is N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1H-benzimidazole-2-carboxamide is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1H-benzimidazole-2-carboxamide?
The InChIKey is ILRTVIPYJJBZLA-JFTQMJAMSA-N. The full InChI is InChI=1S/C22H23F3N6O4/c1-21(2)34-17-13(28-16-9-26-8-15(31-16)22(23,24)25)10-33-14(18(17)35-21)7-27-20(32)19-29-11-5-3-4-6-12(11)30-19/h3-6,8-9,13-14,17-18H,7,10H2,1-2H3,(H,27,32)(H,28,31)(H,29,30)/t13-,14+,17+,18-/m0/s1.
What are the key properties of N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1H-benzimidazole-2-carboxamide?
N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1H-benzimidazole-2-carboxamide has a molecular weight of 492.46 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 171558781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).