1-[4-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-carboxamide

C25H21F2N7O — CID 135297879

IUPAC1-[4-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-carboxamide
SMILESCC1(C)[C@H]2CCC1(c1ccnc(-n3ccc(C(N)=O)n3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C25H21F2N7O/c1-24(2)14-6-9-25(24,19-7-10-29-23(30-19)34-11-8-17(33-34)22(28)35)21-13(14)12-18(31-32-21)20-15(26)4-3-5-16(20)27/h3-5,7-8,10-12,14H,6,9H2,1-2H3,(H2,28,35)/t14-,25?/m0/s1
InChIKeyGUONRASQKVOSMD-GQBYZMJGSA-N
MW473.49 g/mol
LogP3.70
Rot. Bonds4

About 1-[4-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-carboxamide

1-[4-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-carboxamide (PubChem CID 135297879) has the molecular formula C25H21F2N7O and a molecular weight of 473.49 g/mol. Its IUPAC name is 1-[4-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-carboxamide
PubChem CID135297879
Molecular FormulaC25H21F2N7O
Molecular Weight473.49 g/mol
Exact Mass473.18
IUPAC Name1-[4-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-carboxamide
SMILESCC1(C)[C@H]2CCC1(c1ccnc(-n3ccc(C(N)=O)n3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C25H21F2N7O/c1-24(2)14-6-9-25(24,19-7-10-29-23(30-19)34-11-8-17(33-34)22(28)35)21-13(14)12-18(31-32-21)20-15(26)4-3-5-16(20)27/h3-5,7-8,10-12,14H,6,9H2,1-2H3,(H2,28,35)/t14-,25?/m0/s1
InChIKeyGUONRASQKVOSMD-GQBYZMJGSA-N
XLogP3.70
TPSA112.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-carboxamide with MolForge

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Related Compounds

(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-(3-methylsulfonyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 139432039
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135296042
(1R,8R)-5-(2,6-difluorophenyl)-1-[2-(3-ethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135287606
ethyl 1-[1-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate
CID 139432392
5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyridine-2-carboxamide
CID 135296089
3-[1-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]-N-methylpropanamide
CID 139432438
1-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-N-methyl-1,2,4-triazole-3-sulfonamide
CID 139440157
1-[4-[(1S,8R)-5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-sulfonamide
CID 139440381
2-[5-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]acetamide
CID 139432445
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135287928
N-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]acetamide
CID 135287681
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyrimidin-4-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135295987

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-[4-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-carboxamide (CID 135297879) is 1-[4-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[4-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-carboxamide is CC1(C)[C@H]2CCC1(c1ccnc(-n3ccc(C(N)=O)n3)n1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of 1-[4-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-carboxamide?
The InChIKey is GUONRASQKVOSMD-GQBYZMJGSA-N. The full InChI is InChI=1S/C25H21F2N7O/c1-24(2)14-6-9-25(24,19-7-10-29-23(30-19)34-11-8-17(33-34)22(28)35)21-13(14)12-18(31-32-21)20-15(26)4-3-5-16(20)27/h3-5,7-8,10-12,14H,6,9H2,1-2H3,(H2,28,35)/t14-,25?/m0/s1.
What are the key properties of 1-[4-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-carboxamide?
1-[4-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-carboxamide has a molecular weight of 473.49 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 135297879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).