(2,3,4,5,6-pentafluorophenyl) 2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetate

C19H8F8N4O2 — CID 156877098

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetate
SMILESNc1ncnc2c1c1cc(C(F)(F)F)ccc1n2CC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H8F8N4O2/c20-11-12(21)14(23)16(15(24)13(11)22)33-9(32)4-31-8-2-1-6(19(25,26)27)3-7(8)10-17(28)29-5-30-18(10)31/h1-3,5H,4H2,(H2,28,29,30)
InChIKeyIYBLKXXNGKPAHE-UHFFFAOYSA-N
MW476.28 g/mol
LogP4.49
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetate

(2,3,4,5,6-pentafluorophenyl) 2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetate (PubChem CID 156877098) has the molecular formula C19H8F8N4O2 and a molecular weight of 476.28 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetate
PubChem CID156877098
Molecular FormulaC19H8F8N4O2
Molecular Weight476.28 g/mol
Exact Mass476.05
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetate
SMILESNc1ncnc2c1c1cc(C(F)(F)F)ccc1n2CC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H8F8N4O2/c20-11-12(21)14(23)16(15(24)13(11)22)33-9(32)4-31-8-2-1-6(19(25,26)27)3-7(8)10-17(28)29-5-30-18(10)31/h1-3,5H,4H2,(H2,28,29,30)
InChIKeyIYBLKXXNGKPAHE-UHFFFAOYSA-N
XLogP4.49
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.28
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(4-amino-6-chloropyrimido[4,5-b]indol-9-yl)acetate
CID 156876944
tert-butyl 2-[4-amino-6-(methoxycarbonylamino)pyrimido[4,5-b]indol-9-yl]acetate
CID 166518224
tert-butyl 2-(4-aminopyrimido[4,5-b]indol-9-yl)acetate
CID 156876855
(1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166518024
methyl N-[(3R,5S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-5-[(6-bromo-2-pyridinyl)carbamoyl]pyrrolidin-3-yl]carbamate
CID 166558862
tert-butyl 2-(4-amino-7-methylpyrimido[4,5-b]indol-9-yl)acetate
CID 166518017
tert-butyl 2-(4-amino-7-methoxy-6-methylpyrimido[4,5-b]indol-9-yl)acetate
CID 156876801
methyl N-[[(3S,5S)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-5-[(6-bromo-2-pyridinyl)carbamoyl]pyrrolidin-3-yl]methyl]carbamate
CID 166558845
(2S,4R)-1-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-methylpyrrolidine-2-carboxamide
CID 166518140
4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylic acid
CID 175364083
2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetic acid
CID 156876796
(1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166518048

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetate (CID 156877098) is (2,3,4,5,6-pentafluorophenyl) 2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetate is Nc1ncnc2c1c1cc(C(F)(F)F)ccc1n2CC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetate?
The InChIKey is IYBLKXXNGKPAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8F8N4O2/c20-11-12(21)14(23)16(15(24)13(11)22)33-9(32)4-31-8-2-1-6(19(25,26)27)3-7(8)10-17(28)29-5-30-18(10)31/h1-3,5H,4H2,(H2,28,29,30).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetate?
(2,3,4,5,6-pentafluorophenyl) 2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetate has a molecular weight of 476.28 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetate is sourced from PubChem (CID 156877098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).