3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,8-dihydro-1H-pyrazolo[4,5-e][1,3]diazepin-6-one

C25H24F3N9O2 — CID 176669185

IUPAC3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,8-dihydro-1H-pyrazolo[4,5-e][1,3]diazepin-6-one
SMILESCOc1ncnc(C2CC2)c1-c1n[nH]c2c1CN(c1ccc(-c3nc(C(F)(F)F)cn3C)cn1)C(=O)N(C)C2
InChIInChI=1S/C25H24F3N9O2/c1-35-11-17(25(26,27)28)32-22(35)14-6-7-18(29-8-14)37-9-15-16(10-36(2)24(37)38)33-34-21(15)19-20(13-4-5-13)30-12-31-23(19)39-3/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,33,34)
InChIKeyZUVNZMKFCLWWHW-UHFFFAOYSA-N
MW539.52 g/mol
LogP4.14
Rot. Bonds5

About 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,8-dihydro-1H-pyrazolo[4,5-e][1,3]diazepin-6-one

3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,8-dihydro-1H-pyrazolo[4,5-e][1,3]diazepin-6-one (PubChem CID 176669185) has the molecular formula C25H24F3N9O2 and a molecular weight of 539.52 g/mol. Its IUPAC name is 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,8-dihydro-1H-pyrazolo[4,5-e][1,3]diazepin-6-one.

Molecular Properties

Compound Name3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,8-dihydro-1H-pyrazolo[4,5-e][1,3]diazepin-6-one
PubChem CID176669185
Molecular FormulaC25H24F3N9O2
Molecular Weight539.52 g/mol
Exact Mass539.20
IUPAC Name3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,8-dihydro-1H-pyrazolo[4,5-e][1,3]diazepin-6-one
SMILESCOc1ncnc(C2CC2)c1-c1n[nH]c2c1CN(c1ccc(-c3nc(C(F)(F)F)cn3C)cn1)C(=O)N(C)C2
InChIInChI=1S/C25H24F3N9O2/c1-35-11-17(25(26,27)28)32-22(35)14-6-7-18(29-8-14)37-9-15-16(10-36(2)24(37)38)33-34-21(15)19-20(13-4-5-13)30-12-31-23(19)39-3/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,33,34)
InChIKeyZUVNZMKFCLWWHW-UHFFFAOYSA-N
XLogP4.14
TPSA117.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,8-dihydro-1H-pyrazolo[4,5-e][1,3]diazepin-6-one?
The IUPAC name of 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,8-dihydro-1H-pyrazolo[4,5-e][1,3]diazepin-6-one (CID 176669185) is 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,8-dihydro-1H-pyrazolo[4,5-e][1,3]diazepin-6-one.
What is the SMILES notation for 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,8-dihydro-1H-pyrazolo[4,5-e][1,3]diazepin-6-one?
The canonical SMILES for 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,8-dihydro-1H-pyrazolo[4,5-e][1,3]diazepin-6-one is COc1ncnc(C2CC2)c1-c1n[nH]c2c1CN(c1ccc(-c3nc(C(F)(F)F)cn3C)cn1)C(=O)N(C)C2.
What is the InChIKey of 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,8-dihydro-1H-pyrazolo[4,5-e][1,3]diazepin-6-one?
The InChIKey is ZUVNZMKFCLWWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N9O2/c1-35-11-17(25(26,27)28)32-22(35)14-6-7-18(29-8-14)37-9-15-16(10-36(2)24(37)38)33-34-21(15)19-20(13-4-5-13)30-12-31-23(19)39-3/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,33,34).
What are the key properties of 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,8-dihydro-1H-pyrazolo[4,5-e][1,3]diazepin-6-one?
3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,8-dihydro-1H-pyrazolo[4,5-e][1,3]diazepin-6-one has a molecular weight of 539.52 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-5-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,8-dihydro-1H-pyrazolo[4,5-e][1,3]diazepin-6-one is sourced from PubChem (CID 176669185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).