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

C20H17F3N6O — CID 42635855

IUPAC1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-(1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
SMILESNC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3cn[nH]c3)ccc12
InChIInChI=1S/C20H17F3N6O/c21-20(22,23)17(9-1-2-9)29-19-15-12-4-3-10(11-6-26-27-7-11)5-14(12)28-16(15)13(8-25-19)18(24)30/h3-9,17,28H,1-2H2,(H2,24,30)(H,25,29)(H,26,27)/t17-/m1/s1
InChIKeyXFHDMYNLGPVHLJ-QGZVFWFLSA-N
MW414.39 g/mol
LogP3.96
Rot. Bonds5

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

1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-(1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide (PubChem CID 42635855) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is 1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-(1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide.

Molecular Properties

Compound Name1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-(1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
PubChem CID42635855
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-(1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
SMILESNC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3cn[nH]c3)ccc12
InChIInChI=1S/C20H17F3N6O/c21-20(22,23)17(9-1-2-9)29-19-15-12-4-3-10(11-6-26-27-7-11)5-14(12)28-16(15)13(8-25-19)18(24)30/h3-9,17,28H,1-2H2,(H2,24,30)(H,25,29)(H,26,27)/t17-/m1/s1
InChIKeyXFHDMYNLGPVHLJ-QGZVFWFLSA-N
XLogP3.96
TPSA112.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-(1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide?
The IUPAC name of 1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-(1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide (CID 42635855) is 1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-(1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide.
What is the SMILES notation for 1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-(1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide?
The canonical SMILES for 1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-(1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide is NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3cn[nH]c3)ccc12.
What is the InChIKey of 1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-(1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide?
The InChIKey is XFHDMYNLGPVHLJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H17F3N6O/c21-20(22,23)17(9-1-2-9)29-19-15-12-4-3-10(11-6-26-27-7-11)5-14(12)28-16(15)13(8-25-19)18(24)30/h3-9,17,28H,1-2H2,(H2,24,30)(H,25,29)(H,26,27)/t17-/m1/s1.
What are the key properties of 1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-(1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide?
1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-(1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide has a molecular weight of 414.39 g/mol, XLogP of 3.96, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-(1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide is sourced from PubChem (CID 42635855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).