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YNKYZVVBDNBHOU-UHFFFAOYSA-N

C21H21F3N6O2 — CID 154930936

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C(F)(F)F)cc1
InChIInChI=1S/C21H21F3N6O2/c1-32-19(31)14-4-2-13(3-5-14)18-17(21(22,23)24)11-26-20(29-18)28-15-10-27-30(12-15)16-6-8-25-9-7-16/h2-5,10-12,16,25H,6-9H2,1H3,(H,26,28,29)
InChIKeyYNKYZVVBDNBHOU-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.81
Rot. Bonds5

About YNKYZVVBDNBHOU-UHFFFAOYSA-N

YNKYZVVBDNBHOU-UHFFFAOYSA-N (PubChem CID 154930936) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is methyl 4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate.

Molecular Properties

Compound NameYNKYZVVBDNBHOU-UHFFFAOYSA-N
PubChem CID154930936
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Namemethyl 4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C(F)(F)F)cc1
InChIInChI=1S/C21H21F3N6O2/c1-32-19(31)14-4-2-13(3-5-14)18-17(21(22,23)24)11-26-20(29-18)28-15-10-27-30(12-15)16-6-8-25-9-7-16/h2-5,10-12,16,25H,6-9H2,1H3,(H,26,28,29)
InChIKeyYNKYZVVBDNBHOU-UHFFFAOYSA-N
XLogP3.81
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of YNKYZVVBDNBHOU-UHFFFAOYSA-N?
The IUPAC name of YNKYZVVBDNBHOU-UHFFFAOYSA-N (CID 154930936) is methyl 4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate.
What is the SMILES notation for YNKYZVVBDNBHOU-UHFFFAOYSA-N?
The canonical SMILES for YNKYZVVBDNBHOU-UHFFFAOYSA-N is COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C(F)(F)F)cc1.
What is the InChIKey of YNKYZVVBDNBHOU-UHFFFAOYSA-N?
The InChIKey is YNKYZVVBDNBHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-32-19(31)14-4-2-13(3-5-14)18-17(21(22,23)24)11-26-20(29-18)28-15-10-27-30(12-15)16-6-8-25-9-7-16/h2-5,10-12,16,25H,6-9H2,1H3,(H,26,28,29).
What are the key properties of YNKYZVVBDNBHOU-UHFFFAOYSA-N?
YNKYZVVBDNBHOU-UHFFFAOYSA-N has a molecular weight of 446.43 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for YNKYZVVBDNBHOU-UHFFFAOYSA-N is sourced from PubChem (CID 154930936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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