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

C17H14F3IN4O — CID 59543146

IUPAC1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-iodo-5H-pyrido[4,3-b]indole-4-carboxamide
SMILESNC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(I)ccc12
InChIInChI=1S/C17H14F3IN4O/c18-17(19,20)14(7-1-2-7)25-16-12-9-4-3-8(21)5-11(9)24-13(12)10(6-23-16)15(22)26/h3-7,14,24H,1-2H2,(H2,22,26)(H,23,25)/t14-/m1/s1
InChIKeyFPYJTFQETAXYJC-CQSZACIVSA-N
MW474.22 g/mol
LogP4.17
Rot. Bonds4

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

1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-iodo-5H-pyrido[4,3-b]indole-4-carboxamide (PubChem CID 59543146) has the molecular formula C17H14F3IN4O and a molecular weight of 474.22 g/mol. Its IUPAC name is 1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-iodo-5H-pyrido[4,3-b]indole-4-carboxamide.

Molecular Properties

Compound Name1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-iodo-5H-pyrido[4,3-b]indole-4-carboxamide
PubChem CID59543146
Molecular FormulaC17H14F3IN4O
Molecular Weight474.22 g/mol
Exact Mass474.02
IUPAC Name1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-iodo-5H-pyrido[4,3-b]indole-4-carboxamide
SMILESNC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(I)ccc12
InChIInChI=1S/C17H14F3IN4O/c18-17(19,20)14(7-1-2-7)25-16-12-9-4-3-8(21)5-11(9)24-13(12)10(6-23-16)15(22)26/h3-7,14,24H,1-2H2,(H2,22,26)(H,23,25)/t14-/m1/s1
InChIKeyFPYJTFQETAXYJC-CQSZACIVSA-N
XLogP4.17
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.22
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
7-(2-aminopyrimidin-5-yl)-1-(1-cyclopropylethylamino)-5H-pyrido[4,3-b]indole-4-carboxamide
CID 42635904
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-(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-[(3-hydroxy-3-methylbutan-2-yl)amino]-7-(2-pyridin-3-ylethynyl)-5H-pyrido[4,3-b]indole-4-carboxamide
CID 59543163
7-(5-aminopyrazin-2-yl)-1-(dicyclopropylmethylamino)-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide
CID 123625321
1-(cyclohexylmethylamino)-8-fluoro-5H-pyrido[4,3-b]indole-4-carboxamide
CID 23582128
8-fluoro-1-(heptylamino)-5H-pyrido[4,3-b]indole-4-carboxamide
CID 23582702
8-fluoro-1-(octylamino)-5H-pyrido[4,3-b]indole-4-carboxamide
CID 23582762

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-iodo-5H-pyrido[4,3-b]indole-4-carboxamide?
The IUPAC name of 1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-iodo-5H-pyrido[4,3-b]indole-4-carboxamide (CID 59543146) is 1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-iodo-5H-pyrido[4,3-b]indole-4-carboxamide.
What is the SMILES notation for 1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-iodo-5H-pyrido[4,3-b]indole-4-carboxamide?
The canonical SMILES for 1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-iodo-5H-pyrido[4,3-b]indole-4-carboxamide is NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(I)ccc12.
What is the InChIKey of 1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-iodo-5H-pyrido[4,3-b]indole-4-carboxamide?
The InChIKey is FPYJTFQETAXYJC-CQSZACIVSA-N. The full InChI is InChI=1S/C17H14F3IN4O/c18-17(19,20)14(7-1-2-7)25-16-12-9-4-3-8(21)5-11(9)24-13(12)10(6-23-16)15(22)26/h3-7,14,24H,1-2H2,(H2,22,26)(H,23,25)/t14-/m1/s1.
What are the key properties of 1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-iodo-5H-pyrido[4,3-b]indole-4-carboxamide?
1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-iodo-5H-pyrido[4,3-b]indole-4-carboxamide has a molecular weight of 474.22 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-iodo-5H-pyrido[4,3-b]indole-4-carboxamide is sourced from PubChem (CID 59543146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).