1-(5-cyano-2-pyridinyl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea

C28H23F7N6O3 — CID 87253485

IUPAC1-(5-cyano-2-pyridinyl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea
SMILESN#Cc1ccc(NC(=O)Nc2ccc(C(=O)N3CCN(Cc4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)CC3)cc2F)nc1
InChIInChI=1S/C28H23F7N6O3/c29-21-13-19(4-7-22(21)38-25(43)39-23-8-3-18(14-36)15-37-23)24(42)41-11-9-40(10-12-41)16-17-1-5-20(6-2-17)26(44,27(30,31)32)28(33,34)35/h1-8,13,15,44H,9-12,16H2,(H2,37,38,39,43)
InChIKeyJPENOYLIQVLHQE-UHFFFAOYSA-N
MW624.52 g/mol
LogP5.01
Rot. Bonds6

About 1-(5-cyano-2-pyridinyl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea

1-(5-cyano-2-pyridinyl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea (PubChem CID 87253485) has the molecular formula C28H23F7N6O3 and a molecular weight of 624.52 g/mol. Its IUPAC name is 1-(5-cyano-2-pyridinyl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea.

Molecular Properties

Compound Name1-(5-cyano-2-pyridinyl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea
PubChem CID87253485
Molecular FormulaC28H23F7N6O3
Molecular Weight624.52 g/mol
Exact Mass624.17
IUPAC Name1-(5-cyano-2-pyridinyl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea
SMILESN#Cc1ccc(NC(=O)Nc2ccc(C(=O)N3CCN(Cc4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)CC3)cc2F)nc1
InChIInChI=1S/C28H23F7N6O3/c29-21-13-19(4-7-22(21)38-25(43)39-23-8-3-18(14-36)15-37-23)24(42)41-11-9-40(10-12-41)16-17-1-5-20(6-2-17)26(44,27(30,31)32)28(33,34)35/h1-8,13,15,44H,9-12,16H2,(H2,37,38,39,43)
InChIKeyJPENOYLIQVLHQE-UHFFFAOYSA-N
XLogP5.01
TPSA121.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.52
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(5-cyano-2-pyridinyl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-2-pyridinyl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea?
The IUPAC name of 1-(5-cyano-2-pyridinyl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea (CID 87253485) is 1-(5-cyano-2-pyridinyl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea.
What is the SMILES notation for 1-(5-cyano-2-pyridinyl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea?
The canonical SMILES for 1-(5-cyano-2-pyridinyl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea is N#Cc1ccc(NC(=O)Nc2ccc(C(=O)N3CCN(Cc4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)CC3)cc2F)nc1.
What is the InChIKey of 1-(5-cyano-2-pyridinyl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea?
The InChIKey is JPENOYLIQVLHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F7N6O3/c29-21-13-19(4-7-22(21)38-25(43)39-23-8-3-18(14-36)15-37-23)24(42)41-11-9-40(10-12-41)16-17-1-5-20(6-2-17)26(44,27(30,31)32)28(33,34)35/h1-8,13,15,44H,9-12,16H2,(H2,37,38,39,43).
What are the key properties of 1-(5-cyano-2-pyridinyl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea?
1-(5-cyano-2-pyridinyl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea has a molecular weight of 624.52 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyano-2-pyridinyl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea is sourced from PubChem (CID 87253485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).