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

C22H21F3N6O — CID 56595053

IUPAC1-[[(1R)-1-cyclobutyl-2,2,2-trifluoroethyl]amino]-7-(1-methylpyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
SMILESCn1cc(-c2ccc3c(c2)[nH]c2c(C(N)=O)cnc(N[C@H](C4CCC4)C(F)(F)F)c23)cn1
InChIInChI=1S/C22H21F3N6O/c1-31-10-13(8-28-31)12-5-6-14-16(7-12)29-18-15(20(26)32)9-27-21(17(14)18)30-19(22(23,24)25)11-3-2-4-11/h5-11,19,29H,2-4H2,1H3,(H2,26,32)(H,27,30)/t19-/m1/s1
InChIKeyQRTDJXYSBUIPST-LJQANCHMSA-N
MW442.45 g/mol
LogP4.36
Rot. Bonds5

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

1-[[(1R)-1-cyclobutyl-2,2,2-trifluoroethyl]amino]-7-(1-methylpyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide (PubChem CID 56595053) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is 1-[[(1R)-1-cyclobutyl-2,2,2-trifluoroethyl]amino]-7-(1-methylpyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide.

Molecular Properties

Compound Name1-[[(1R)-1-cyclobutyl-2,2,2-trifluoroethyl]amino]-7-(1-methylpyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
PubChem CID56595053
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name1-[[(1R)-1-cyclobutyl-2,2,2-trifluoroethyl]amino]-7-(1-methylpyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
SMILESCn1cc(-c2ccc3c(c2)[nH]c2c(C(N)=O)cnc(N[C@H](C4CCC4)C(F)(F)F)c23)cn1
InChIInChI=1S/C22H21F3N6O/c1-31-10-13(8-28-31)12-5-6-14-16(7-12)29-18-15(20(26)32)9-27-21(17(14)18)30-19(22(23,24)25)11-3-2-4-11/h5-11,19,29H,2-4H2,1H3,(H2,26,32)(H,27,30)/t19-/m1/s1
InChIKeyQRTDJXYSBUIPST-LJQANCHMSA-N
XLogP4.36
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-1-cyclobutyl-2,2,2-trifluoroethyl]amino]-7-(1-methylpyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide?
The IUPAC name of 1-[[(1R)-1-cyclobutyl-2,2,2-trifluoroethyl]amino]-7-(1-methylpyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide (CID 56595053) is 1-[[(1R)-1-cyclobutyl-2,2,2-trifluoroethyl]amino]-7-(1-methylpyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide.
What is the SMILES notation for 1-[[(1R)-1-cyclobutyl-2,2,2-trifluoroethyl]amino]-7-(1-methylpyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide?
The canonical SMILES for 1-[[(1R)-1-cyclobutyl-2,2,2-trifluoroethyl]amino]-7-(1-methylpyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide is Cn1cc(-c2ccc3c(c2)[nH]c2c(C(N)=O)cnc(N[C@H](C4CCC4)C(F)(F)F)c23)cn1.
What is the InChIKey of 1-[[(1R)-1-cyclobutyl-2,2,2-trifluoroethyl]amino]-7-(1-methylpyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide?
The InChIKey is QRTDJXYSBUIPST-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21F3N6O/c1-31-10-13(8-28-31)12-5-6-14-16(7-12)29-18-15(20(26)32)9-27-21(17(14)18)30-19(22(23,24)25)11-3-2-4-11/h5-11,19,29H,2-4H2,1H3,(H2,26,32)(H,27,30)/t19-/m1/s1.
What are the key properties of 1-[[(1R)-1-cyclobutyl-2,2,2-trifluoroethyl]amino]-7-(1-methylpyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide?
1-[[(1R)-1-cyclobutyl-2,2,2-trifluoroethyl]amino]-7-(1-methylpyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide has a molecular weight of 442.45 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-1-cyclobutyl-2,2,2-trifluoroethyl]amino]-7-(1-methylpyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide is sourced from PubChem (CID 56595053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).