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-imidazo[4,5-b]pyridine-5-carboxamide

C21H22F3N7O4 — CID 171557588

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-imidazo[4,5-b]pyridine-5-carboxamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)c1ccc2[nH]cnc2n1
InChIInChI=1S/C21H22F3N7O4/c1-20(2)34-16-12(29-15-7-25-6-14(31-15)21(22,23)24)8-33-13(17(16)35-20)5-26-19(32)11-4-3-10-18(30-11)28-9-27-10/h3-4,6-7,9,12-13,16-17H,5,8H2,1-2H3,(H,26,32)(H,29,31)(H,27,28,30)/t12-,13+,16+,17-/m0/s1
InChIKeyWVWOZUPLKRMNMQ-IXKJSCDLSA-N
MW493.45 g/mol
LogP1.90
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-imidazo[4,5-b]pyridine-5-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-imidazo[4,5-b]pyridine-5-carboxamide (PubChem CID 171557588) has the molecular formula C21H22F3N7O4 and a molecular weight of 493.45 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-imidazo[4,5-b]pyridine-5-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-imidazo[4,5-b]pyridine-5-carboxamide
PubChem CID171557588
Molecular FormulaC21H22F3N7O4
Molecular Weight493.45 g/mol
Exact Mass493.17
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-imidazo[4,5-b]pyridine-5-carboxamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)c1ccc2[nH]cnc2n1
InChIInChI=1S/C21H22F3N7O4/c1-20(2)34-16-12(29-15-7-25-6-14(31-15)21(22,23)24)8-33-13(17(16)35-20)5-26-19(32)11-4-3-10-18(30-11)28-9-27-10/h3-4,6-7,9,12-13,16-17H,5,8H2,1-2H3,(H,26,32)(H,29,31)(H,27,28,30)/t12-,13+,16+,17-/m0/s1
InChIKeyWVWOZUPLKRMNMQ-IXKJSCDLSA-N
XLogP1.90
TPSA136.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-imidazo[4,5-b]pyridine-5-carboxamide with MolForge

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Related Compounds

3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
CID 58024068
3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
CID 140545833
3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate
CID 157951813
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-imidazo[4,5-b]pyridine-5-carboxamide
CID 171556983
N-[[(2S,3S,4S,5S)-4-(2-hydroxypropan-2-yloxy)-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide
CID 171557036
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-benzimidazole-2-carboxamide
CID 171557062
tert-butyl 6-[[(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]methylcarbamoyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 171557132
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]pyridazine-3-carboxamide
CID 171557170
N-[(3,4-dihydroxyoxan-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171557624
N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171557710
N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]pyridine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171557794
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]pyridine-2-carboxamide
CID 171557801

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-imidazo[4,5-b]pyridine-5-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-imidazo[4,5-b]pyridine-5-carboxamide (CID 171557588) 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-imidazo[4,5-b]pyridine-5-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-imidazo[4,5-b]pyridine-5-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-imidazo[4,5-b]pyridine-5-carboxamide is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)c1ccc2[nH]cnc2n1.
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-imidazo[4,5-b]pyridine-5-carboxamide?
The InChIKey is WVWOZUPLKRMNMQ-IXKJSCDLSA-N. The full InChI is InChI=1S/C21H22F3N7O4/c1-20(2)34-16-12(29-15-7-25-6-14(31-15)21(22,23)24)8-33-13(17(16)35-20)5-26-19(32)11-4-3-10-18(30-11)28-9-27-10/h3-4,6-7,9,12-13,16-17H,5,8H2,1-2H3,(H,26,32)(H,29,31)(H,27,28,30)/t12-,13+,16+,17-/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-imidazo[4,5-b]pyridine-5-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-imidazo[4,5-b]pyridine-5-carboxamide has a molecular weight of 493.45 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 9 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-imidazo[4,5-b]pyridine-5-carboxamide is sourced from PubChem (CID 171557588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).