CID 177004711

C27H19B2F4N7O2 — CID 177004711

IUPAC—
SMILES[B]C([B])(O)n1cc(C(F)(F)F)nc1-c1ccc(Cc2nc(-c3c(OC)ncnc3C3CC3)nc3cccnc23)cc1F
InChIInChI=1S/C27H19B2F4N7O2/c1-42-25-20(21(14-5-6-14)35-12-36-25)23-37-17-3-2-8-34-22(17)18(38-23)10-13-4-7-15(16(30)9-13)24-39-19(26(31,32)33)11-40(24)27(28,29)41/h2-4,7-9,11-12,14,41H,5-6,10H2,1H3
InChIKeyHVUDHOUBUZGPLL-UHFFFAOYSA-N
MW571.11 g/mol
LogP3.88
Rot. Bonds7

About CID 177004711

CID 177004711 (PubChem CID 177004711) has the molecular formula C27H19B2F4N7O2 and a molecular weight of 571.11 g/mol.

Molecular Properties

Compound NameCID 177004711
PubChem CID177004711
Molecular FormulaC27H19B2F4N7O2
Molecular Weight571.11 g/mol
Exact Mass571.17
IUPAC Name—
SMILES[B]C([B])(O)n1cc(C(F)(F)F)nc1-c1ccc(Cc2nc(-c3c(OC)ncnc3C3CC3)nc3cccnc23)cc1F
InChIInChI=1S/C27H19B2F4N7O2/c1-42-25-20(21(14-5-6-14)35-12-36-25)23-37-17-3-2-8-34-22(17)18(38-23)10-13-4-7-15(16(30)9-13)24-39-19(26(31,32)33)11-40(24)27(28,29)41/h2-4,7-9,11-12,14,41H,5-6,10H2,1H3
InChIKeyHVUDHOUBUZGPLL-UHFFFAOYSA-N
XLogP3.88
TPSA111.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.11
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidine
CID 164881451
CID 177004722
CID 177004722
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-5-methyl-6,7-dihydropteridine
CID 175998678
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrrolo[2,1-f][1,2,4]triazine
CID 172584012
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methoxy]-2-methylpyrazolo[3,4-d]pyrimidine
CID 172584283
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-5-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
CID 162378743
2'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8'-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-5'-methylspiro[cyclopropane-1,7'-pteridine]-6'-one
CID 175612541
7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,4-dimethylpyrimido[5,4-e][1,2,4]triazin-3-one
CID 165400926
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dimethyl-7H-pteridin-6-one
CID 165400903
5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-[[6-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]-2-methylpyrazolo[4,3-d]pyrimidine
CID 172584557
3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[4,3-b]pyridine
CID 177004623
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazine
CID 171782543

Frequently Asked Questions

What is the IUPAC name of CID 177004711?
The IUPAC name of CID 177004711 (CID 177004711) is not available.
What is the SMILES notation for CID 177004711?
The canonical SMILES for CID 177004711 is [B]C([B])(O)n1cc(C(F)(F)F)nc1-c1ccc(Cc2nc(-c3c(OC)ncnc3C3CC3)nc3cccnc23)cc1F.
What is the InChIKey of CID 177004711?
The InChIKey is HVUDHOUBUZGPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19B2F4N7O2/c1-42-25-20(21(14-5-6-14)35-12-36-25)23-37-17-3-2-8-34-22(17)18(38-23)10-13-4-7-15(16(30)9-13)24-39-19(26(31,32)33)11-40(24)27(28,29)41/h2-4,7-9,11-12,14,41H,5-6,10H2,1H3.
What are the key properties of CID 177004711?
CID 177004711 has a molecular weight of 571.11 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177004711 is sourced from PubChem (CID 177004711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).