cis-(1S,2S)-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]-2-fluorocyclopropane-1-carboxamide

C18H22F4N4O4 — CID 167221592

IUPACcis-(1S,2S)-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]-2-fluorocyclopropane-1-carboxamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)[C@@H]1C[C@@H]1F
InChIInChI=1S/C18H22F4N4O4/c1-17(2)29-14-10(25-13-6-23-5-12(26-13)18(20,21)22)7-28-11(15(14)30-17)4-24-16(27)8-3-9(8)19/h5-6,8-11,14-15H,3-4,7H2,1-2H3,(H,24,27)(H,25,26)/t8-,9+,10+,11-,14-,15+/m1/s1
InChIKeyIAZBMAUEJZQXSO-GKBWTJORSA-N
MW434.39 g/mol
LogP1.67
Rot. Bonds5

About cis-(1S,2S)-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]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-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]-2-fluorocyclopropane-1-carboxamide (PubChem CID 167221592) has the molecular formula C18H22F4N4O4 and a molecular weight of 434.39 g/mol. Its IUPAC name is cis-(1S,2S)-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]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-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]-2-fluorocyclopropane-1-carboxamide
PubChem CID167221592
Molecular FormulaC18H22F4N4O4
Molecular Weight434.39 g/mol
Exact Mass434.16
IUPAC Namecis-(1S,2S)-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]-2-fluorocyclopropane-1-carboxamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)[C@@H]1C[C@@H]1F
InChIInChI=1S/C18H22F4N4O4/c1-17(2)29-14-10(25-13-6-23-5-12(26-13)18(20,21)22)7-28-11(15(14)30-17)4-24-16(27)8-3-9(8)19/h5-6,8-11,14-15H,3-4,7H2,1-2H3,(H,24,27)(H,25,26)/t8-,9+,10+,11-,14-,15+/m1/s1
InChIKeyIAZBMAUEJZQXSO-GKBWTJORSA-N
XLogP1.67
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze cis-(1S,2S)-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]-2-fluorocyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-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]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-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]-2-fluorocyclopropane-1-carboxamide (CID 167221592) is cis-(1S,2S)-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]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-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]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-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]-2-fluorocyclopropane-1-carboxamide is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)[C@@H]1C[C@@H]1F.
What is the InChIKey of cis-(1S,2S)-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]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is IAZBMAUEJZQXSO-GKBWTJORSA-N. The full InChI is InChI=1S/C18H22F4N4O4/c1-17(2)29-14-10(25-13-6-23-5-12(26-13)18(20,21)22)7-28-11(15(14)30-17)4-24-16(27)8-3-9(8)19/h5-6,8-11,14-15H,3-4,7H2,1-2H3,(H,24,27)(H,25,26)/t8-,9+,10+,11-,14-,15+/m1/s1.
What are the key properties of cis-(1S,2S)-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]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-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]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 434.39 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-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]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 167221592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).