7-(6-amino-3-pyridinyl)-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide

C22H20F3N6O+ — CID 123871774

IUPAC7-(6-amino-3-pyridinyl)-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide
SMILESNC(=O)c1c[nH+]c(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3ccc(N)nc3)ccc12
InChIInChI=1S/C22H19F3N6O/c23-22(24,25)19(10-1-2-10)31-21-17-13-5-3-11(12-4-6-16(26)28-8-12)7-15(13)30-18(17)14(9-29-21)20(27)32/h3-10,19,30H,1-2H2,(H2,26,28)(H2,27,32)(H,29,31)/p+1/t19-/m1/s1
InChIKeyGOEHQYOOVNZIEI-LJQANCHMSA-O
MW441.44 g/mol
LogP3.63
Rot. Bonds5

About 7-(6-amino-3-pyridinyl)-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide

7-(6-amino-3-pyridinyl)-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide (PubChem CID 123871774) has the molecular formula C22H20F3N6O+ and a molecular weight of 441.44 g/mol. Its IUPAC name is 7-(6-amino-3-pyridinyl)-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide.

Molecular Properties

Compound Name7-(6-amino-3-pyridinyl)-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide
PubChem CID123871774
Molecular FormulaC22H20F3N6O+
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name7-(6-amino-3-pyridinyl)-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide
SMILESNC(=O)c1c[nH+]c(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3ccc(N)nc3)ccc12
InChIInChI=1S/C22H19F3N6O/c23-22(24,25)19(10-1-2-10)31-21-17-13-5-3-11(12-4-6-16(26)28-8-12)7-15(13)30-18(17)14(9-29-21)20(27)32/h3-10,19,30H,1-2H2,(H2,26,28)(H2,27,32)(H,29,31)/p+1/t19-/m1/s1
InChIKeyGOEHQYOOVNZIEI-LJQANCHMSA-O
XLogP3.63
TPSA123.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(6-amino-3-pyridinyl)-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide?
The IUPAC name of 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) is 7-(6-amino-3-pyridinyl)-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide.
What is the SMILES notation for 7-(6-amino-3-pyridinyl)-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide?
The canonical SMILES for 7-(6-amino-3-pyridinyl)-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide is NC(=O)c1c[nH+]c(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3ccc(N)nc3)ccc12.
What is the InChIKey of 7-(6-amino-3-pyridinyl)-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide?
The InChIKey is GOEHQYOOVNZIEI-LJQANCHMSA-O. The full InChI is InChI=1S/C22H19F3N6O/c23-22(24,25)19(10-1-2-10)31-21-17-13-5-3-11(12-4-6-16(26)28-8-12)7-15(13)30-18(17)14(9-29-21)20(27)32/h3-10,19,30H,1-2H2,(H2,26,28)(H2,27,32)(H,29,31)/p+1/t19-/m1/s1.
What are the key properties of 7-(6-amino-3-pyridinyl)-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide?
7-(6-amino-3-pyridinyl)-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide has a molecular weight of 441.44 g/mol, XLogP of 3.63, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-amino-3-pyridinyl)-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide is sourced from PubChem (CID 123871774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).