CID 176945969

C21H15BF4N4O5 — CID 176945969

IUPAC—
SMILES[B]C(O)(O)Oc1cc(C=O)c(F)cc1NCC#Cc1cc(C(N)=O)c2ncn(CC(F)(F)F)c2c1
InChIInChI=1S/C21H15BF4N4O5/c22-21(33,34)35-17-6-12(8-31)14(23)7-15(17)28-3-1-2-11-4-13(19(27)32)18-16(5-11)30(10-29-18)9-20(24,25)26/h4-8,10,28,33-34H,3,9H2,(H2,27,32)
InChIKeyRFOYSJOWWUFIJF-UHFFFAOYSA-N
MW490.18 g/mol
LogP1.26
Rot. Bonds7

About CID 176945969

CID 176945969 (PubChem CID 176945969) has the molecular formula C21H15BF4N4O5 and a molecular weight of 490.18 g/mol.

Molecular Properties

Compound NameCID 176945969
PubChem CID176945969
Molecular FormulaC21H15BF4N4O5
Molecular Weight490.18 g/mol
Exact Mass490.11
IUPAC Name—
SMILES[B]C(O)(O)Oc1cc(C=O)c(F)cc1NCC#Cc1cc(C(N)=O)c2ncn(CC(F)(F)F)c2c1
InChIInChI=1S/C21H15BF4N4O5/c22-21(33,34)35-17-6-12(8-31)14(23)7-15(17)28-3-1-2-11-4-13(19(27)32)18-16(5-11)30(10-29-18)9-20(24,25)26/h4-8,10,28,33-34H,3,9H2,(H2,27,32)
InChIKeyRFOYSJOWWUFIJF-UHFFFAOYSA-N
XLogP1.26
TPSA139.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.18
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
CID 176946039
6-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
CID 176945964
CID 176945919
CID 176945919
N-(1,3-dimethylpiperidin-4-yl)-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
CID 176946033
CID 176945909
CID 176945909
CID 176945949
CID 176945949
N-[(3S,4S)-3-fluoro-1-(2-methoxyethyl)-4-sulfanylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
CID 176946114
3-[2-[4,6-difluoro-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 164780188
4-[3-[7-amino-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde
CID 178125117
7-fluoro-1-(3-hydroxy-3-methylbutyl)-6-methoxyquinazolin-4-one
CID 154738314
1-[(3,4-difluorophenyl)methyl]benzimidazole-4-carboxamide
CID 142567283
N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 176945967

Frequently Asked Questions

What is the IUPAC name of CID 176945969?
The IUPAC name of CID 176945969 (CID 176945969) is not available.
What is the SMILES notation for CID 176945969?
The canonical SMILES for CID 176945969 is [B]C(O)(O)Oc1cc(C=O)c(F)cc1NCC#Cc1cc(C(N)=O)c2ncn(CC(F)(F)F)c2c1.
What is the InChIKey of CID 176945969?
The InChIKey is RFOYSJOWWUFIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BF4N4O5/c22-21(33,34)35-17-6-12(8-31)14(23)7-15(17)28-3-1-2-11-4-13(19(27)32)18-16(5-11)30(10-29-18)9-20(24,25)26/h4-8,10,28,33-34H,3,9H2,(H2,27,32).
What are the key properties of CID 176945969?
CID 176945969 has a molecular weight of 490.18 g/mol, XLogP of 1.26, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176945969 is sourced from PubChem (CID 176945969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).