3-[5-[cyano(trifluoromethyl)amino]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

C21H21F3N8O3 — CID 156678535

IUPAC3-[5-[cyano(trifluoromethyl)amino]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
SMILESCN1CCN(Cc2ccc(N(C)C(=O)Nc3ccc(N(C#N)C(F)(F)F)cn3)nc2C=O)C(=O)C1
InChIInChI=1S/C21H21F3N8O3/c1-29-7-8-31(19(34)11-29)10-14-3-6-18(27-16(14)12-33)30(2)20(35)28-17-5-4-15(9-26-17)32(13-25)21(22,23)24/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,26,28,35)
InChIKeyKDELDRBXHDJYLG-UHFFFAOYSA-N
MW490.45 g/mol
LogP2.04
Rot. Bonds6

About 3-[5-[cyano(trifluoromethyl)amino]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

3-[5-[cyano(trifluoromethyl)amino]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (PubChem CID 156678535) has the molecular formula C21H21F3N8O3 and a molecular weight of 490.45 g/mol. Its IUPAC name is 3-[5-[cyano(trifluoromethyl)amino]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.

Molecular Properties

Compound Name3-[5-[cyano(trifluoromethyl)amino]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
PubChem CID156678535
Molecular FormulaC21H21F3N8O3
Molecular Weight490.45 g/mol
Exact Mass490.17
IUPAC Name3-[5-[cyano(trifluoromethyl)amino]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
SMILESCN1CCN(Cc2ccc(N(C)C(=O)Nc3ccc(N(C#N)C(F)(F)F)cn3)nc2C=O)C(=O)C1
InChIInChI=1S/C21H21F3N8O3/c1-29-7-8-31(19(34)11-29)10-14-3-6-18(27-16(14)12-33)30(2)20(35)28-17-5-4-15(9-26-17)32(13-25)21(22,23)24/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,26,28,35)
InChIKeyKDELDRBXHDJYLG-UHFFFAOYSA-N
XLogP2.04
TPSA125.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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6-[[acetyl(methyl)amino]methyl]-N-[5-cyano-4-(propan-2-ylamino)-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
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N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-6-methyl-2-oxo-2H-pyrazin-1-yl]-acetamide
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Frequently Asked Questions

What is the IUPAC name of 3-[5-[cyano(trifluoromethyl)amino]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The IUPAC name of 3-[5-[cyano(trifluoromethyl)amino]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (CID 156678535) is 3-[5-[cyano(trifluoromethyl)amino]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.
What is the SMILES notation for 3-[5-[cyano(trifluoromethyl)amino]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The canonical SMILES for 3-[5-[cyano(trifluoromethyl)amino]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is CN1CCN(Cc2ccc(N(C)C(=O)Nc3ccc(N(C#N)C(F)(F)F)cn3)nc2C=O)C(=O)C1.
What is the InChIKey of 3-[5-[cyano(trifluoromethyl)amino]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The InChIKey is KDELDRBXHDJYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N8O3/c1-29-7-8-31(19(34)11-29)10-14-3-6-18(27-16(14)12-33)30(2)20(35)28-17-5-4-15(9-26-17)32(13-25)21(22,23)24/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,26,28,35).
What are the key properties of 3-[5-[cyano(trifluoromethyl)amino]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
3-[5-[cyano(trifluoromethyl)amino]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea has a molecular weight of 490.45 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[cyano(trifluoromethyl)amino]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 156678535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).