7-(2-aminopyrimidin-5-yl)-8-bromo-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide

C21H17BrF3N7O — CID 42636081

IUPAC7-(2-aminopyrimidin-5-yl)-8-bromo-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide
SMILESNC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3cnc(N)nc3)c(Br)cc12
InChIInChI=1S/C21H17BrF3N7O/c22-13-3-11-14(4-10(13)9-5-29-20(27)30-6-9)31-16-12(18(26)33)7-28-19(15(11)16)32-17(8-1-2-8)21(23,24)25/h3-8,17,31H,1-2H2,(H2,26,33)(H,28,32)(H2,27,29,30)/t17-/m1/s1
InChIKeyLHXLQFOFKMRSJT-QGZVFWFLSA-N
MW520.31 g/mol
LogP4.37
Rot. Bonds5

About 7-(2-aminopyrimidin-5-yl)-8-bromo-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide

7-(2-aminopyrimidin-5-yl)-8-bromo-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide (PubChem CID 42636081) has the molecular formula C21H17BrF3N7O and a molecular weight of 520.31 g/mol. Its IUPAC name is 7-(2-aminopyrimidin-5-yl)-8-bromo-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide.

Molecular Properties

Compound Name7-(2-aminopyrimidin-5-yl)-8-bromo-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide
PubChem CID42636081
Molecular FormulaC21H17BrF3N7O
Molecular Weight520.31 g/mol
Exact Mass519.06
IUPAC Name7-(2-aminopyrimidin-5-yl)-8-bromo-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide
SMILESNC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3cnc(N)nc3)c(Br)cc12
InChIInChI=1S/C21H17BrF3N7O/c22-13-3-11-14(4-10(13)9-5-29-20(27)30-6-9)31-16-12(18(26)33)7-28-19(15(11)16)32-17(8-1-2-8)21(23,24)25/h3-8,17,31H,1-2H2,(H2,26,33)(H,28,32)(H2,27,29,30)/t17-/m1/s1
InChIKeyLHXLQFOFKMRSJT-QGZVFWFLSA-N
XLogP4.37
TPSA135.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.31
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 7-(2-aminopyrimidin-5-yl)-8-bromo-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-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
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)-1-(1-cyclopropylethylamino)-5H-pyrido[4,3-b]indole-4-carboxamide
CID 42635904
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
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
1-[(3-hydroxy-3-methylbutan-2-yl)amino]-7-(2-pyridin-3-ylethynyl)-5H-pyrido[4,3-b]indole-4-carboxamide
CID 59543163
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

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminopyrimidin-5-yl)-8-bromo-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide?
The IUPAC name of 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) is 7-(2-aminopyrimidin-5-yl)-8-bromo-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide.
What is the SMILES notation for 7-(2-aminopyrimidin-5-yl)-8-bromo-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide?
The canonical SMILES for 7-(2-aminopyrimidin-5-yl)-8-bromo-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide is NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3cnc(N)nc3)c(Br)cc12.
What is the InChIKey of 7-(2-aminopyrimidin-5-yl)-8-bromo-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide?
The InChIKey is LHXLQFOFKMRSJT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H17BrF3N7O/c22-13-3-11-14(4-10(13)9-5-29-20(27)30-6-9)31-16-12(18(26)33)7-28-19(15(11)16)32-17(8-1-2-8)21(23,24)25/h3-8,17,31H,1-2H2,(H2,26,33)(H,28,32)(H2,27,29,30)/t17-/m1/s1.
What are the key properties of 7-(2-aminopyrimidin-5-yl)-8-bromo-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide?
7-(2-aminopyrimidin-5-yl)-8-bromo-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide has a molecular weight of 520.31 g/mol, XLogP of 4.37, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminopyrimidin-5-yl)-8-bromo-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide is sourced from PubChem (CID 42636081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).