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

C27H30BF3N7O3+ — CID 123357151

IUPAC7-(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
SMILESCC1(C)OB(c2cc3c(cc2-c2cnc(N)[nH+]c2)[nH]c2c(C(N)=O)cnc(N[C@H](C4CC4)C(F)(F)F)c23)OC1(C)C
InChIInChI=1S/C27H29BF3N7O3/c1-25(2)26(3,4)41-28(40-25)17-7-15-18(8-14(17)13-9-35-24(33)36-10-13)37-20-16(22(32)39)11-34-23(19(15)20)38-21(12-5-6-12)27(29,30)31/h7-12,21,37H,5-6H2,1-4H3,(H2,32,39)(H,34,38)(H2,33,35,36)/p+1/t21-/m1/s1
InChIKeyZCLFEJROHINRDW-OAQYLSRUSA-O
MW568.39 g/mol
LogP3.33
Rot. Bonds6

About 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

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 (PubChem CID 123357151) has the molecular formula C27H30BF3N7O3+ and a molecular weight of 568.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID123357151
Molecular FormulaC27H30BF3N7O3+
Molecular Weight568.39 g/mol
Exact Mass568.24
IUPAC Name7-(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
SMILESCC1(C)OB(c2cc3c(cc2-c2cnc(N)[nH+]c2)[nH]c2c(C(N)=O)cnc(N[C@H](C4CC4)C(F)(F)F)c23)OC1(C)C
InChIInChI=1S/C27H29BF3N7O3/c1-25(2)26(3,4)41-28(40-25)17-7-15-18(8-14(17)13-9-35-24(33)36-10-13)37-20-16(22(32)39)11-34-23(19(15)20)38-21(12-5-6-12)27(29,30)31/h7-12,21,37H,5-6H2,1-4H3,(H2,32,39)(H,34,38)(H2,33,35,36)/p+1/t21-/m1/s1
InChIKeyZCLFEJROHINRDW-OAQYLSRUSA-O
XLogP3.33
TPSA155.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.39
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
7-(2-aminopyrimidin-5-yl)-8-bromo-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide
CID 42636081
1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-iodo-5H-pyrido[4,3-b]indole-4-carboxamide
CID 59543146
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-(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-(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-(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
8-fluoro-1-(octylamino)-5H-pyrido[4,3-b]indole-4-carboxamide
CID 23582762
8-fluoro-1-(heptylamino)-5H-pyrido[4,3-b]indole-4-carboxamide
CID 23582702
1-[(3-hydroxy-3-methylbutan-2-yl)amino]-7-(2-pyridin-3-ylethynyl)-5H-pyrido[4,3-b]indole-4-carboxamide
CID 59543163

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(c2cc3c(cc2-c2cnc(N)[nH+]c2)[nH]c2c(C(N)=O)cnc(N[C@H](C4CC4)C(F)(F)F)c23)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is ZCLFEJROHINRDW-OAQYLSRUSA-O. The full InChI is InChI=1S/C27H29BF3N7O3/c1-25(2)26(3,4)41-28(40-25)17-7-15-18(8-14(17)13-9-35-24(33)36-10-13)37-20-16(22(32)39)11-34-23(19(15)20)38-21(12-5-6-12)27(29,30)31/h7-12,21,37H,5-6H2,1-4H3,(H2,32,39)(H,34,38)(H2,33,35,36)/p+1/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 568.39 g/mol, XLogP of 3.33, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123357151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).