CID 169119485

C29H32BF3N4O2 — CID 169119485

IUPAC—
SMILES[B]C(C)(O)Cc1cc(C=O)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C29H32BF3N4O2/c1-28(30,39)17-21-15-20(18-38)8-9-25(21)34-12-4-5-23-16-24-26(35-22-10-13-36(2)14-11-22)6-3-7-27(24)37(23)19-29(31,32)33/h3,6-9,15-16,18,22,34-35,39H,10-14,17,19H2,1-2H3
InChIKeyUVAVPCAKQYONNX-UHFFFAOYSA-N
MW536.41 g/mol
LogP4.41
Rot. Bonds8

About CID 169119485

CID 169119485 (PubChem CID 169119485) has the molecular formula C29H32BF3N4O2 and a molecular weight of 536.41 g/mol.

Molecular Properties

Compound NameCID 169119485
PubChem CID169119485
Molecular FormulaC29H32BF3N4O2
Molecular Weight536.41 g/mol
Exact Mass536.26
IUPAC Name—
SMILES[B]C(C)(O)Cc1cc(C=O)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C29H32BF3N4O2/c1-28(30,39)17-21-15-20(18-38)8-9-25(21)34-12-4-5-23-16-24-26(35-22-10-13-36(2)14-11-22)6-3-7-27(24)37(23)19-29(31,32)33/h3,6-9,15-16,18,22,34-35,39H,10-14,17,19H2,1-2H3
InChIKeyUVAVPCAKQYONNX-UHFFFAOYSA-N
XLogP4.41
TPSA69.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.41
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(methylamino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130361852
4-[3-[4-[(1-ethylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;N-methylmethanamine
CID 156712956
2-[3-(2-methyl-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130337922
2-hydroxyacetaldehyde;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712364
4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;methanol
CID 145356290
2-[3-(4-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130337919
N-(1-methylpiperidin-4-yl)-2-[3-[4-[methyl(prop-1-en-2-yl)phosphoryl]anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 178034735
2-[3-[(6-tert-butyl-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130337986
2-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)sulfanylanilino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 145356346
ethane;N-ethyl-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfinamide
CID 177247172
CID 169119506
CID 169119506
1-tert-butyl-4-methylpyrazole;N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]formamide
CID 178089328

Frequently Asked Questions

What is the IUPAC name of CID 169119485?
The IUPAC name of CID 169119485 (CID 169119485) is not available.
What is the SMILES notation for CID 169119485?
The canonical SMILES for CID 169119485 is [B]C(C)(O)Cc1cc(C=O)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.
What is the InChIKey of CID 169119485?
The InChIKey is UVAVPCAKQYONNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BF3N4O2/c1-28(30,39)17-21-15-20(18-38)8-9-25(21)34-12-4-5-23-16-24-26(35-22-10-13-36(2)14-11-22)6-3-7-27(24)37(23)19-29(31,32)33/h3,6-9,15-16,18,22,34-35,39H,10-14,17,19H2,1-2H3.
What are the key properties of CID 169119485?
CID 169119485 has a molecular weight of 536.41 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169119485 is sourced from PubChem (CID 169119485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).