1-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide

C23H26BF3N4O3 — CID 70842044

IUPAC1-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
SMILESCC1(C)OB(c2ccc3c(c2)[nH]c2c(C(N)=O)cnc(NC(C4CC4)C(F)(F)F)c23)OC1(C)C
InChIInChI=1S/C23H26BF3N4O3/c1-21(2)22(3,4)34-24(33-21)12-7-8-13-15(9-12)30-17-14(19(28)32)10-29-20(16(13)17)31-18(11-5-6-11)23(25,26)27/h7-11,18,30H,5-6H2,1-4H3,(H2,28,32)(H,29,31)
InChIKeyPBUOXKHHGAFJAP-UHFFFAOYSA-N
MW474.29 g/mol
LogP3.87
Rot. Bonds5

About 1-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide

1-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide (PubChem CID 70842044) has the molecular formula C23H26BF3N4O3 and a molecular weight of 474.29 g/mol. Its IUPAC name is 1-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide.

Molecular Properties

Compound Name1-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
PubChem CID70842044
Molecular FormulaC23H26BF3N4O3
Molecular Weight474.29 g/mol
Exact Mass474.21
IUPAC Name1-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
SMILESCC1(C)OB(c2ccc3c(c2)[nH]c2c(C(N)=O)cnc(NC(C4CC4)C(F)(F)F)c23)OC1(C)C
InChIInChI=1S/C23H26BF3N4O3/c1-21(2)22(3,4)34-24(33-21)12-7-8-13-15(9-12)30-17-14(19(28)32)10-29-20(16(13)17)31-18(11-5-6-11)23(25,26)27/h7-11,18,30H,5-6H2,1-4H3,(H2,28,32)(H,29,31)
InChIKeyPBUOXKHHGAFJAP-UHFFFAOYSA-N
XLogP3.87
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.29
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide with MolForge

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Related Compounds

1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-iodo-5H-pyrido[4,3-b]indole-4-carboxamide
CID 59543146
7-(2-aminopyrimidin-1-ium-5-yl)-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
CID 123357151
7-(2-aminopyrimidin-5-yl)-1-(1-cyclopropylethylamino)-5H-pyrido[4,3-b]indole-4-carboxamide
CID 42635904
1-(1-cyclopropylethylamino)-7-pyridazin-3-yl-5H-pyrido[4,3-b]indole-4-carboxamide
CID 42636017
7-(6-amino-3-pyridinyl)-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide
CID 123871774
7-(1-methylpyrazol-4-yl)-1-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide
CID 56595052
1-[(3-hydroxy-3-methylbutan-2-yl)amino]-7-(2-pyridin-3-ylethynyl)-5H-pyrido[4,3-b]indole-4-carboxamide
CID 59543163
1-(cyclohexylmethylamino)-8-fluoro-5H-pyrido[4,3-b]indole-4-carboxamide
CID 23582128
7-(5-aminopyrazin-2-yl)-1-(dicyclopropylmethylamino)-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide
CID 123625321
2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 59023064
1-[(5R)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-5H-pyrido[4,3-b]indole-4-carboxamide
CID 122608562
N-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
CID 167713480

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide?
The IUPAC name of 1-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide (CID 70842044) is 1-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide.
What is the SMILES notation for 1-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide?
The canonical SMILES for 1-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide is CC1(C)OB(c2ccc3c(c2)[nH]c2c(C(N)=O)cnc(NC(C4CC4)C(F)(F)F)c23)OC1(C)C.
What is the InChIKey of 1-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide?
The InChIKey is PBUOXKHHGAFJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BF3N4O3/c1-21(2)22(3,4)34-24(33-21)12-7-8-13-15(9-12)30-17-14(19(28)32)10-29-20(16(13)17)31-18(11-5-6-11)23(25,26)27/h7-11,18,30H,5-6H2,1-4H3,(H2,28,32)(H,29,31).
What are the key properties of 1-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide?
1-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide has a molecular weight of 474.29 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole-4-carboxamide is sourced from PubChem (CID 70842044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).