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-phenylpyrimidine-5-carboxamide

C25H25F3N6O4 — CID 171556829

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]-2-phenylpyrimidine-5-carboxamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)c1cnc(-c2ccccc2)nc1
InChIInChI=1S/C25H25F3N6O4/c1-24(2)37-20-16(33-19-12-29-11-18(34-19)25(26,27)28)13-36-17(21(20)38-24)10-32-23(35)15-8-30-22(31-9-15)14-6-4-3-5-7-14/h3-9,11-12,16-17,20-21H,10,13H2,1-2H3,(H,32,35)(H,33,34)/t16-,17+,20+,21-/m0/s1
InChIKeyGLGFZJUOHYCOJL-NLEAXPPASA-N
MW530.51 g/mol
LogP3.08
Rot. Bonds6

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]-2-phenylpyrimidine-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]-2-phenylpyrimidine-5-carboxamide (PubChem CID 171556829) has the molecular formula C25H25F3N6O4 and a molecular weight of 530.51 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]-2-phenylpyrimidine-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]-2-phenylpyrimidine-5-carboxamide
PubChem CID171556829
Molecular FormulaC25H25F3N6O4
Molecular Weight530.51 g/mol
Exact Mass530.19
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]-2-phenylpyrimidine-5-carboxamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)c1cnc(-c2ccccc2)nc1
InChIInChI=1S/C25H25F3N6O4/c1-24(2)37-20-16(33-19-12-29-11-18(34-19)25(26,27)28)13-36-17(21(20)38-24)10-32-23(35)15-8-30-22(31-9-15)14-6-4-3-5-7-14/h3-9,11-12,16-17,20-21H,10,13H2,1-2H3,(H,32,35)(H,33,34)/t16-,17+,20+,21-/m0/s1
InChIKeyGLGFZJUOHYCOJL-NLEAXPPASA-N
XLogP3.08
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
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]-2-phenylpyrimidine-5-carboxamide with MolForge

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Related Compounds

N-[[(4R,5R)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 138634647
N-[[(4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 138646176
N-[[(4S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 138663573
N-[[(2R,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide
CID 171399935
4-N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]benzene-1,4-dicarboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556611
N-[(3,4-dihydroxyoxan-2-yl)methyl]-5-phenylpyrazine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556716
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-5-phenylpyrimidine-2-carboxamide
CID 171556947
N-[(3,4-dihydroxyoxan-2-yl)methyl]-5-phenylpyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171557007
4-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]benzene-1,4-dicarboxamide
CID 171557017
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]-5-phenylpyridine-2-carboxamide
CID 171557073
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]quinazoline-2-carboxamide
CID 171557094
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]-3-fluorobenzamide
CID 171557204

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]-2-phenylpyrimidine-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]-2-phenylpyrimidine-5-carboxamide (CID 171556829) 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]-2-phenylpyrimidine-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]-2-phenylpyrimidine-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]-2-phenylpyrimidine-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)c1cnc(-c2ccccc2)nc1.
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]-2-phenylpyrimidine-5-carboxamide?
The InChIKey is GLGFZJUOHYCOJL-NLEAXPPASA-N. The full InChI is InChI=1S/C25H25F3N6O4/c1-24(2)37-20-16(33-19-12-29-11-18(34-19)25(26,27)28)13-36-17(21(20)38-24)10-32-23(35)15-8-30-22(31-9-15)14-6-4-3-5-7-14/h3-9,11-12,16-17,20-21H,10,13H2,1-2H3,(H,32,35)(H,33,34)/t16-,17+,20+,21-/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]-2-phenylpyrimidine-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]-2-phenylpyrimidine-5-carboxamide has a molecular weight of 530.51 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 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]-2-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 171556829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).