CID 170767850

C37H39B2F6N7O2S — CID 170767850

IUPAC—
SMILESCOc1nc(N(C)C2CCN(C)C2C)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.O=CC1CC1.[B]C1([B])CC2CC(F)CN2C1
InChIInChI=1S/C26H23F5N6OS.C7H10B2FN.C4H6O/c1-11-17(7-8-36(11)2)37(3)24-13-9-15(26(29,30)31)19(20(28)21(13)34-25(35-24)38-4)12-5-6-16(27)22-18(12)14(10-32)23(33)39-22;8-7(9)2-6-1-5(10)3-11(6)4-7;5-3-4-1-2-4/h5-6,9,11,17H,7-8,33H2,1-4H3;5-6H,1-4H2;3-4H,1-2H2
InChIKeyQFTVVAQMGIJRSZ-UHFFFAOYSA-N
MW781.45 g/mol
LogP6.65
Rot. Bonds5

About CID 170767850

CID 170767850 (PubChem CID 170767850) has the molecular formula C37H39B2F6N7O2S and a molecular weight of 781.45 g/mol.

Molecular Properties

Compound NameCID 170767850
PubChem CID170767850
Molecular FormulaC37H39B2F6N7O2S
Molecular Weight781.45 g/mol
Exact Mass781.30
IUPAC Name—
SMILESCOc1nc(N(C)C2CCN(C)C2C)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.O=CC1CC1.[B]C1([B])CC2CC(F)CN2C1
InChIInChI=1S/C26H23F5N6OS.C7H10B2FN.C4H6O/c1-11-17(7-8-36(11)2)37(3)24-13-9-15(26(29,30)31)19(20(28)21(13)34-25(35-24)38-4)12-5-6-16(27)22-18(12)14(10-32)23(33)39-22;8-7(9)2-6-1-5(10)3-11(6)4-7;5-3-4-1-2-4/h5-6,9,11,17H,7-8,33H2,1-4H3;5-6H,1-4H2;3-4H,1-2H2
InChIKeyQFTVVAQMGIJRSZ-UHFFFAOYSA-N
XLogP6.65
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.45
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[4-[[1-(2,2-difluoropropanoyl)-2-methylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170767225
2-amino-7-fluoro-4-[8-fluoro-4-[[1-(2-hydroxyacetyl)pyrrolidin-3-yl]-methylamino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170766488
2-amino-4-[4-(5-azaspiro[2.3]hexan-5-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170768566
2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl(1,2-oxazol-3-ylmethyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170768255
2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl(1,3-oxazol-2-ylmethyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170768512
2-amino-7-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 166489020
2-amino-7-fluoro-4-[8-fluoro-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 166489010
2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl(pyridin-3-ylmethyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170767567
2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(1-propanoylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170766648
N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]-N-methylacetamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170767283
2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-thiomorpholin-4-yl-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170767493
2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 166489336

Frequently Asked Questions

What is the IUPAC name of CID 170767850?
The IUPAC name of CID 170767850 (CID 170767850) is not available.
What is the SMILES notation for CID 170767850?
The canonical SMILES for CID 170767850 is COc1nc(N(C)C2CCN(C)C2C)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.O=CC1CC1.[B]C1([B])CC2CC(F)CN2C1.
What is the InChIKey of CID 170767850?
The InChIKey is QFTVVAQMGIJRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N6OS.C7H10B2FN.C4H6O/c1-11-17(7-8-36(11)2)37(3)24-13-9-15(26(29,30)31)19(20(28)21(13)34-25(35-24)38-4)12-5-6-16(27)22-18(12)14(10-32)23(33)39-22;8-7(9)2-6-1-5(10)3-11(6)4-7;5-3-4-1-2-4/h5-6,9,11,17H,7-8,33H2,1-4H3;5-6H,1-4H2;3-4H,1-2H2.
What are the key properties of CID 170767850?
CID 170767850 has a molecular weight of 781.45 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170767850 is sourced from PubChem (CID 170767850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).