6-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-5-fluoro-6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbaldehyde

C19H17F6N7O — CID 118865535

IUPAC6-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-5-fluoro-6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1C=CC=C(F)C1(N1CCC(F)(F)C1CNc1ncc(C(F)(F)F)cn1)n1nccn1
InChIInChI=1S/C19H17F6N7O/c20-14-3-1-2-12(11-33)18(14,32-29-5-6-30-32)31-7-4-17(21,22)15(31)10-28-16-26-8-13(9-27-16)19(23,24)25/h1-3,5-6,8-9,11-12,15H,4,7,10H2,(H,26,27,28)
InChIKeyBEEQMEIJFKPPPG-UHFFFAOYSA-N
MW473.38 g/mol
LogP2.80
Rot. Bonds6

About 6-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-5-fluoro-6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbaldehyde

6-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-5-fluoro-6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 118865535) has the molecular formula C19H17F6N7O and a molecular weight of 473.38 g/mol. Its IUPAC name is 6-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-5-fluoro-6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-5-fluoro-6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbaldehyde
PubChem CID118865535
Molecular FormulaC19H17F6N7O
Molecular Weight473.38 g/mol
Exact Mass473.14
IUPAC Name6-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-5-fluoro-6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1C=CC=C(F)C1(N1CCC(F)(F)C1CNc1ncc(C(F)(F)F)cn1)n1nccn1
InChIInChI=1S/C19H17F6N7O/c20-14-3-1-2-12(11-33)18(14,32-29-5-6-30-32)31-7-4-17(21,22)15(31)10-28-16-26-8-13(9-27-16)19(23,24)25/h1-3,5-6,8-9,11-12,15H,4,7,10H2,(H,26,27,28)
InChIKeyBEEQMEIJFKPPPG-UHFFFAOYSA-N
XLogP2.80
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-5-fluoro-6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 6-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-5-fluoro-6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbaldehyde (CID 118865535) is 6-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-5-fluoro-6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 6-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-5-fluoro-6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 6-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-5-fluoro-6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbaldehyde is O=CC1C=CC=C(F)C1(N1CCC(F)(F)C1CNc1ncc(C(F)(F)F)cn1)n1nccn1.
What is the InChIKey of 6-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-5-fluoro-6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is BEEQMEIJFKPPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N7O/c20-14-3-1-2-12(11-33)18(14,32-29-5-6-30-32)31-7-4-17(21,22)15(31)10-28-16-26-8-13(9-27-16)19(23,24)25/h1-3,5-6,8-9,11-12,15H,4,7,10H2,(H,26,27,28).
What are the key properties of 6-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-5-fluoro-6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbaldehyde?
6-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-5-fluoro-6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 473.38 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-5-fluoro-6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 118865535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).