3-(2,2-difluoroethenyl)-1-azabicyclo[3.2.0]heptane;ethane;5-(2-methoxy-5,6-dimethylpyrimidin-4-yl)-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C28H43F2N7O2 — CID 178025361

IUPAC3-(2,2-difluoroethenyl)-1-azabicyclo[3.2.0]heptane;ethane;5-(2-methoxy-5,6-dimethylpyrimidin-4-yl)-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCC.COc1nc(C)c(C)c(N2CCCn3nc(C(=O)N(C)C)c(C)c3C2)n1.FC(F)=CC1CC2CCN2C1
InChIInChI=1S/C18H26N6O2.C8H11F2N.C2H6/c1-11-13(3)19-18(26-6)20-16(11)23-8-7-9-24-14(10-23)12(2)15(21-24)17(25)22(4)5;9-8(10)4-6-3-7-1-2-11(7)5-6;1-2/h7-10H2,1-6H3;4,6-7H,1-3,5H2;1-2H3
InChIKeySBACTFFNCPAXIE-UHFFFAOYSA-N
MW547.70 g/mol
LogP4.61
Rot. Bonds4

About 3-(2,2-difluoroethenyl)-1-azabicyclo[3.2.0]heptane;ethane;5-(2-methoxy-5,6-dimethylpyrimidin-4-yl)-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

3-(2,2-difluoroethenyl)-1-azabicyclo[3.2.0]heptane;ethane;5-(2-methoxy-5,6-dimethylpyrimidin-4-yl)-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 178025361) has the molecular formula C28H43F2N7O2 and a molecular weight of 547.70 g/mol. Its IUPAC name is 3-(2,2-difluoroethenyl)-1-azabicyclo[3.2.0]heptane;ethane;5-(2-methoxy-5,6-dimethylpyrimidin-4-yl)-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name3-(2,2-difluoroethenyl)-1-azabicyclo[3.2.0]heptane;ethane;5-(2-methoxy-5,6-dimethylpyrimidin-4-yl)-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID178025361
Molecular FormulaC28H43F2N7O2
Molecular Weight547.70 g/mol
Exact Mass547.34
IUPAC Name3-(2,2-difluoroethenyl)-1-azabicyclo[3.2.0]heptane;ethane;5-(2-methoxy-5,6-dimethylpyrimidin-4-yl)-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCC.COc1nc(C)c(C)c(N2CCCn3nc(C(=O)N(C)C)c(C)c3C2)n1.FC(F)=CC1CC2CCN2C1
InChIInChI=1S/C18H26N6O2.C8H11F2N.C2H6/c1-11-13(3)19-18(26-6)20-16(11)23-8-7-9-24-14(10-23)12(2)15(21-24)17(25)22(4)5;9-8(10)4-6-3-7-1-2-11(7)5-6;1-2/h7-10H2,1-6H3;4,6-7H,1-3,5H2;1-2H3
InChIKeySBACTFFNCPAXIE-UHFFFAOYSA-N
XLogP4.61
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.70
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(2,2-difluoroethenyl)-1-azabicyclo[3.2.0]heptane;ethane;5-(2-methoxy-5,6-dimethylpyrimidin-4-yl)-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide with MolForge

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Related Compounds

5-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;2-(2,2-difluoroethenyl)-6-(difluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine
CID 178025836
5-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine
CID 178025821
5-[6-(2-amino-3-cyanospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 177033370
5-[6-[3-(5-amino-4-cyanothiophen-3-yl)-3-methylazetidin-1-yl]-5-formyl-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176920898
5-[6-(2-amino-3-cyano-6-methylspiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 177033658
5-[6-amino-5-cyano-2'-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-1-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 176712524
5-[7-(5-amino-2-cyclopropyl-3-prop-1-ynylphenyl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine
CID 177181576
5-[7-[5-amino-3-carbamoyl-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene
CID 178025570
5-[7-(5-amino-2-cyclopropyl-3-prop-1-ynylphenyl)-2-methoxy-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 177181577
N,N,3-trimethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 91959475
4-[(3R)-3-[(2,2-difluorocyclohexyl)amino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
CID 154793353
4-[(3R)-3-aminopyrrolidin-1-yl]-N-(3,3-difluorocyclobutyl)-N,5,6-trimethylpyrimidine-2-carboxamide
CID 167894978

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethenyl)-1-azabicyclo[3.2.0]heptane;ethane;5-(2-methoxy-5,6-dimethylpyrimidin-4-yl)-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 3-(2,2-difluoroethenyl)-1-azabicyclo[3.2.0]heptane;ethane;5-(2-methoxy-5,6-dimethylpyrimidin-4-yl)-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 178025361) is 3-(2,2-difluoroethenyl)-1-azabicyclo[3.2.0]heptane;ethane;5-(2-methoxy-5,6-dimethylpyrimidin-4-yl)-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 3-(2,2-difluoroethenyl)-1-azabicyclo[3.2.0]heptane;ethane;5-(2-methoxy-5,6-dimethylpyrimidin-4-yl)-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 3-(2,2-difluoroethenyl)-1-azabicyclo[3.2.0]heptane;ethane;5-(2-methoxy-5,6-dimethylpyrimidin-4-yl)-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CC.COc1nc(C)c(C)c(N2CCCn3nc(C(=O)N(C)C)c(C)c3C2)n1.FC(F)=CC1CC2CCN2C1.
What is the InChIKey of 3-(2,2-difluoroethenyl)-1-azabicyclo[3.2.0]heptane;ethane;5-(2-methoxy-5,6-dimethylpyrimidin-4-yl)-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is SBACTFFNCPAXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2.C8H11F2N.C2H6/c1-11-13(3)19-18(26-6)20-16(11)23-8-7-9-24-14(10-23)12(2)15(21-24)17(25)22(4)5;9-8(10)4-6-3-7-1-2-11(7)5-6;1-2/h7-10H2,1-6H3;4,6-7H,1-3,5H2;1-2H3.
What are the key properties of 3-(2,2-difluoroethenyl)-1-azabicyclo[3.2.0]heptane;ethane;5-(2-methoxy-5,6-dimethylpyrimidin-4-yl)-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
3-(2,2-difluoroethenyl)-1-azabicyclo[3.2.0]heptane;ethane;5-(2-methoxy-5,6-dimethylpyrimidin-4-yl)-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 547.70 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethenyl)-1-azabicyclo[3.2.0]heptane;ethane;5-(2-methoxy-5,6-dimethylpyrimidin-4-yl)-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 178025361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).