2-[[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]ethylcarbamic acid

C19H17F3N6O2 — CID 66836468

IUPAC2-[[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]ethylcarbamic acid
SMILESO=C(O)NCCNc1cc(-c2cccc(Nc3cc(C(F)(F)F)ccn3)n2)ccn1
InChIInChI=1S/C19H17F3N6O2/c20-19(21,22)13-5-7-24-17(11-13)28-15-3-1-2-14(27-15)12-4-6-23-16(10-12)25-8-9-26-18(29)30/h1-7,10-11,26H,8-9H2,(H,23,25)(H,29,30)(H,24,27,28)
InChIKeyVBKVFTZZUBENHZ-UHFFFAOYSA-N
MW418.38 g/mol
LogP3.98
Rot. Bonds7

About 2-[[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]ethylcarbamic acid

2-[[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]ethylcarbamic acid (PubChem CID 66836468) has the molecular formula C19H17F3N6O2 and a molecular weight of 418.38 g/mol. Its IUPAC name is 2-[[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]ethylcarbamic acid
PubChem CID66836468
Molecular FormulaC19H17F3N6O2
Molecular Weight418.38 g/mol
Exact Mass418.14
IUPAC Name2-[[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]ethylcarbamic acid
SMILESO=C(O)NCCNc1cc(-c2cccc(Nc3cc(C(F)(F)F)ccn3)n2)ccn1
InChIInChI=1S/C19H17F3N6O2/c20-19(21,22)13-5-7-24-17(11-13)28-15-3-1-2-14(27-15)12-4-6-23-16(10-12)25-8-9-26-18(29)30/h1-7,10-11,26H,8-9H2,(H,23,25)(H,29,30)(H,24,27,28)
InChIKeyVBKVFTZZUBENHZ-UHFFFAOYSA-N
XLogP3.98
TPSA112.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]ethylcarbamic acid with MolForge

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Related Compounds

N'-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethane-1,2-diamine
CID 56947356
3-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]-2-pyridinyl]benzoic acid
CID 66857601
tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 159815368
6-(3-piperidin-4-ylphenyl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine
CID 56947353
1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122314584
2-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethoxy]acetic acid
CID 79456751
4-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzoic acid
CID 66328048
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 122315627
1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42111656
6-[3-(2-aminoethyl)phenyl]-4-phenyl-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine
CID 56948135
[4-(trifluoromethyl)-2-pyridinyl]carbamic acid
CID 67479537
N-[2-[2-(ethylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]ethyl]acetamide
CID 123439217

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]ethylcarbamic acid?
The IUPAC name of 2-[[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]ethylcarbamic acid (CID 66836468) is 2-[[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]ethylcarbamic acid.
What is the SMILES notation for 2-[[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]ethylcarbamic acid?
The canonical SMILES for 2-[[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]ethylcarbamic acid is O=C(O)NCCNc1cc(-c2cccc(Nc3cc(C(F)(F)F)ccn3)n2)ccn1.
What is the InChIKey of 2-[[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]ethylcarbamic acid?
The InChIKey is VBKVFTZZUBENHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O2/c20-19(21,22)13-5-7-24-17(11-13)28-15-3-1-2-14(27-15)12-4-6-23-16(10-12)25-8-9-26-18(29)30/h1-7,10-11,26H,8-9H2,(H,23,25)(H,29,30)(H,24,27,28).
What are the key properties of 2-[[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]ethylcarbamic acid?
2-[[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]ethylcarbamic acid has a molecular weight of 418.38 g/mol, XLogP of 3.98, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]ethylcarbamic acid is sourced from PubChem (CID 66836468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).