CID 177369105

C30H26B3F2N9O — CID 177369105

IUPAC—
SMILESC1CC1.[B]C([B])([B])n1nc(-c2ccc(-c3cncc(F)c3)c3c(N4CCN(C(=O)C(C#N)CF)C(C)C4)ncnc23)cc1C#N
InChIInChI=1S/C27H20B3F2N9O.C3H6/c1-15-13-39(4-5-40(15)26(42)17(8-31)9-33)25-23-20(16-6-18(32)12-35-11-16)2-3-21(24(23)36-14-37-25)22-7-19(10-34)41(38-22)27(28,29)30;1-2-3-1/h2-3,6-7,11-12,14-15,17H,4-5,8,13H2,1H3;1-3H2
InChIKeyYWXANIRHSCSGCR-UHFFFAOYSA-N
MW599.03 g/mol
LogP2.96
Rot. Bonds6

About CID 177369105

CID 177369105 (PubChem CID 177369105) has the molecular formula C30H26B3F2N9O and a molecular weight of 599.03 g/mol.

Molecular Properties

Compound NameCID 177369105
PubChem CID177369105
Molecular FormulaC30H26B3F2N9O
Molecular Weight599.03 g/mol
Exact Mass599.25
IUPAC Name—
SMILESC1CC1.[B]C([B])([B])n1nc(-c2ccc(-c3cncc(F)c3)c3c(N4CCN(C(=O)C(C#N)CF)C(C)C4)ncnc23)cc1C#N
InChIInChI=1S/C27H20B3F2N9O.C3H6/c1-15-13-39(4-5-40(15)26(42)17(8-31)9-33)25-23-20(16-6-18(32)12-35-11-16)2-3-21(24(23)36-14-37-25)22-7-19(10-34)41(38-22)27(28,29)30;1-2-3-1/h2-3,6-7,11-12,14-15,17H,4-5,8,13H2,1H3;1-3H2
InChIKeyYWXANIRHSCSGCR-UHFFFAOYSA-N
XLogP2.96
TPSA127.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.03
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 177369048
CID 177369048
CID 177369116
CID 177369116
3-[4-[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5-(5-fluoro-3-pyridinyl)quinazolin-8-yl]-1-methylpyrazole-5-carbonitrile;formonitrile
CID 177369076
CID 177369055
CID 177369055
3-[4-[(2S,5R)-4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-2,5-dimethylpiperazin-1-yl]-5-[(2S)-spiro[2.2]pentan-2-yl]quinazolin-8-yl]-1-methylpyrazole-5-carbonitrile
CID 177369133
3-chloro-1-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-(2-methylcyclopropyl)quinazolin-8-yl]pyrazole-4-carbonitrile
CID 177369020
3-chloro-1-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-[(1S)-2-methylcyclopropyl]quinazolin-8-yl]pyrazole-4-carbonitrile
CID 177369001
4-(5-fluoropyrimidin-4-yl)-2-methyl-N-(4-trimethylsilylphenyl)piperazine-1-carboxamide
CID 91007124
(2R)-4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylic acid
CID 175401707
1-(8-fluoro-5-phenylquinazolin-4-yl)piperidine-3-carboxylic acid
CID 134210538
tert-butyl (2R)-4-[7-(3,5-difluorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 177125703
tert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 177125796

Frequently Asked Questions

What is the IUPAC name of CID 177369105?
The IUPAC name of CID 177369105 (CID 177369105) is not available.
What is the SMILES notation for CID 177369105?
The canonical SMILES for CID 177369105 is C1CC1.[B]C([B])([B])n1nc(-c2ccc(-c3cncc(F)c3)c3c(N4CCN(C(=O)C(C#N)CF)C(C)C4)ncnc23)cc1C#N.
What is the InChIKey of CID 177369105?
The InChIKey is YWXANIRHSCSGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20B3F2N9O.C3H6/c1-15-13-39(4-5-40(15)26(42)17(8-31)9-33)25-23-20(16-6-18(32)12-35-11-16)2-3-21(24(23)36-14-37-25)22-7-19(10-34)41(38-22)27(28,29)30;1-2-3-1/h2-3,6-7,11-12,14-15,17H,4-5,8,13H2,1H3;1-3H2.
What are the key properties of CID 177369105?
CID 177369105 has a molecular weight of 599.03 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177369105 is sourced from PubChem (CID 177369105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).