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]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide

C21H22F3N7O4 — CID 171557347

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]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)c1ncc2cc[nH]c2n1
InChIInChI=1S/C21H22F3N7O4/c1-20(2)34-15-11(29-14-8-25-7-13(30-14)21(22,23)24)9-33-12(16(15)35-20)6-28-19(32)18-27-5-10-3-4-26-17(10)31-18/h3-5,7-8,11-12,15-16H,6,9H2,1-2H3,(H,28,32)(H,29,30)(H,26,27,31)/t11-,12+,15+,16-/m0/s1
InChIKeyGQHCOLLTEKYMLZ-OJDYBEQGSA-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]-7H-pyrrolo[2,3-d]pyrimidine-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]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide (PubChem CID 171557347) 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]-7H-pyrrolo[2,3-d]pyrimidine-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]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
PubChem CID171557347
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]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)c1ncc2cc[nH]c2n1
InChIInChI=1S/C21H22F3N7O4/c1-20(2)34-15-11(29-14-8-25-7-13(30-14)21(22,23)24)9-33-12(16(15)35-20)6-28-19(32)18-27-5-10-3-4-26-17(10)31-18/h3-5,7-8,11-12,15-16H,6,9H2,1-2H3,(H,28,32)(H,29,30)(H,26,27,31)/t11-,12+,15+,16-/m0/s1
InChIKeyGQHCOLLTEKYMLZ-OJDYBEQGSA-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]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-3-carboxamide
CID 171556801
N-[(3,4-dihydroxyoxan-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171557069
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-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 171557719
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]-5H-pyrrolo[2,3-b]pyrazine-3-carboxamide
CID 171557856
N-[(3,4-dihydroxyoxan-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171558339
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
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-5-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 176953460
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
CID 171557711

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]-7H-pyrrolo[2,3-d]pyrimidine-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]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide (CID 171557347) 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]-7H-pyrrolo[2,3-d]pyrimidine-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]-7H-pyrrolo[2,3-d]pyrimidine-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]-7H-pyrrolo[2,3-d]pyrimidine-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)c1ncc2cc[nH]c2n1.
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]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is GQHCOLLTEKYMLZ-OJDYBEQGSA-N. The full InChI is InChI=1S/C21H22F3N7O4/c1-20(2)34-15-11(29-14-8-25-7-13(30-14)21(22,23)24)9-33-12(16(15)35-20)6-28-19(32)18-27-5-10-3-4-26-17(10)31-18/h3-5,7-8,11-12,15-16H,6,9H2,1-2H3,(H,28,32)(H,29,30)(H,26,27,31)/t11-,12+,15+,16-/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]-7H-pyrrolo[2,3-d]pyrimidine-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]-7H-pyrrolo[2,3-d]pyrimidine-2-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]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 171557347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).