1-[4-amino-5-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea

C18H21F3N6O2 — CID 162593837

IUPAC1-[4-amino-5-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea
SMILESCOC[C@@H](NC(=O)Nc1cc(N)c(/C(N)=N/CC(F)(F)F)cn1)c1ccccc1
InChIInChI=1S/C18H21F3N6O2/c1-29-9-14(11-5-3-2-4-6-11)26-17(28)27-15-7-13(22)12(8-24-15)16(23)25-10-18(19,20)21/h2-8,14H,9-10H2,1H3,(H2,23,25)(H4,22,24,26,27,28)/t14-/m1/s1
InChIKeyZJZXQWQGWBMNSI-CQSZACIVSA-N
MW410.40 g/mol
LogP2.44
Rot. Bonds7

About 1-[4-amino-5-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea

1-[4-amino-5-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea (PubChem CID 162593837) has the molecular formula C18H21F3N6O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is 1-[4-amino-5-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[4-amino-5-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea
PubChem CID162593837
Molecular FormulaC18H21F3N6O2
Molecular Weight410.40 g/mol
Exact Mass410.17
IUPAC Name1-[4-amino-5-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea
SMILESCOC[C@@H](NC(=O)Nc1cc(N)c(/C(N)=N/CC(F)(F)F)cn1)c1ccccc1
InChIInChI=1S/C18H21F3N6O2/c1-29-9-14(11-5-3-2-4-6-11)26-17(28)27-15-7-13(22)12(8-24-15)16(23)25-10-18(19,20)21/h2-8,14H,9-10H2,1H3,(H2,23,25)(H4,22,24,26,27,28)/t14-/m1/s1
InChIKeyZJZXQWQGWBMNSI-CQSZACIVSA-N
XLogP2.44
TPSA127.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-amino-5-[N'-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea
CID 144598671
1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118381024
1-[4-amino-5-(N'-methylcarbamimidoyl)-2-pyridinyl]-3-(1-phenylethyl)urea
CID 135293192
1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(trifluoromethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555095
N-[amino-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]-3-pyridinyl]methylidene]-2-methylpropanamide
CID 135293439
1-[amino-[4-amino-6-(1-phenylethylcarbamoylamino)-3-pyridinyl]methylidene]-3-propan-2-ylurea
CID 123235333
1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-(1-pyridin-3-ylethyl)urea
CID 135293264
1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(methylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118381189
4-amino-6-[[(1S,2S)-2-hydroxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboxamide
CID 144599383
methyl N-[6-[[(1S)-2-methoxy-1-phenylethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate
CID 118395363
2-methoxyethyl 4-amino-6-[(2-hydroxy-1-phenylpropyl)carbamoylamino]pyridine-3-carboximidate
CID 123531420
1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea;molecular hydrogen
CID 144598708

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea?
The IUPAC name of 1-[4-amino-5-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea (CID 162593837) is 1-[4-amino-5-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea.
What is the SMILES notation for 1-[4-amino-5-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea?
The canonical SMILES for 1-[4-amino-5-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea is COC[C@@H](NC(=O)Nc1cc(N)c(/C(N)=N/CC(F)(F)F)cn1)c1ccccc1.
What is the InChIKey of 1-[4-amino-5-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea?
The InChIKey is ZJZXQWQGWBMNSI-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21F3N6O2/c1-29-9-14(11-5-3-2-4-6-11)26-17(28)27-15-7-13(22)12(8-24-15)16(23)25-10-18(19,20)21/h2-8,14H,9-10H2,1H3,(H2,23,25)(H4,22,24,26,27,28)/t14-/m1/s1.
What are the key properties of 1-[4-amino-5-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea?
1-[4-amino-5-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea has a molecular weight of 410.40 g/mol, XLogP of 2.44, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea is sourced from PubChem (CID 162593837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).