CID 144710157

C24H18B6F5N5O — CID 144710157

IUPAC—
SMILES[B]C([B])([B])c1noc(C([B])([B])[B])c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C24H18B6F5N5O/c25-23(26,27)19-17(20(41-38-19)24(28,29)30)13-5-16-18(36-6-13)15(14-7-37-40(9-14)11-22(33,34)35)10-39(16)8-12-1-3-21(31,32)4-2-12/h5-7,9-10,12H,1-4,8,11H2
InChIKeyKPYLTDRATMJLLH-UHFFFAOYSA-N
MW552.30 g/mol
LogP3.17
Rot. Bonds7

About CID 144710157

CID 144710157 (PubChem CID 144710157) has the molecular formula C24H18B6F5N5O and a molecular weight of 552.30 g/mol.

Molecular Properties

Compound NameCID 144710157
PubChem CID144710157
Molecular FormulaC24H18B6F5N5O
Molecular Weight552.30 g/mol
Exact Mass553.20
IUPAC Name—
SMILES[B]C([B])([B])c1noc(C([B])([B])[B])c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C24H18B6F5N5O/c25-23(26,27)19-17(20(41-38-19)24(28,29)30)13-5-16-18(36-6-13)15(14-7-37-40(9-14)11-22(33,34)35)10-39(16)8-12-1-3-21(31,32)4-2-12/h5-7,9-10,12H,1-4,8,11H2
InChIKeyKPYLTDRATMJLLH-UHFFFAOYSA-N
XLogP3.17
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.30
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1-methylpyridin-2-one
CID 118059874
3-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile
CID 118060025
4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 130278123
4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 130278015
2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]acetic acid
CID 130278044
4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 130278073
5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazin-2-amine
CID 118059459
5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one
CID 118059973
4-[6-[3,5-bis(trideuteriomethyl)-1,2-oxazol-4-yl]-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 118059473
1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine
CID 118059424
4-[3-[4-(difluoromethyl)phenyl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 130277967
1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropan-1-amine
CID 130278147

Frequently Asked Questions

What is the IUPAC name of CID 144710157?
The IUPAC name of CID 144710157 (CID 144710157) is not available.
What is the SMILES notation for CID 144710157?
The canonical SMILES for CID 144710157 is [B]C([B])([B])c1noc(C([B])([B])[B])c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(CC3CCC(F)(F)CC3)c2c1.
What is the InChIKey of CID 144710157?
The InChIKey is KPYLTDRATMJLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18B6F5N5O/c25-23(26,27)19-17(20(41-38-19)24(28,29)30)13-5-16-18(36-6-13)15(14-7-37-40(9-14)11-22(33,34)35)10-39(16)8-12-1-3-21(31,32)4-2-12/h5-7,9-10,12H,1-4,8,11H2.
What are the key properties of CID 144710157?
CID 144710157 has a molecular weight of 552.30 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144710157 is sourced from PubChem (CID 144710157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).