4-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidin-1-yl]-3-fluoro-2-(triazol-2-yl)benzaldehyde

C19H15F6N7O — CID 118865492

IUPAC4-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidin-1-yl]-3-fluoro-2-(triazol-2-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCC(F)(F)[C@H]2CNc2cnc(C(F)(F)F)cn2)c(F)c1-n1nccn1
InChIInChI=1S/C19H15F6N7O/c20-16-12(2-1-11(10-33)17(16)32-29-4-5-30-32)31-6-3-18(21,22)14(31)8-28-15-9-26-13(7-27-15)19(23,24)25/h1-2,4-5,7,9-10,14H,3,6,8H2,(H,27,28)/t14-/m1/s1
InChIKeyJPNXIVHYCZYTAC-CQSZACIVSA-N
MW471.37 g/mol
LogP3.35
Rot. Bonds6

About 4-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidin-1-yl]-3-fluoro-2-(triazol-2-yl)benzaldehyde

4-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidin-1-yl]-3-fluoro-2-(triazol-2-yl)benzaldehyde (PubChem CID 118865492) has the molecular formula C19H15F6N7O and a molecular weight of 471.37 g/mol. Its IUPAC name is 4-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidin-1-yl]-3-fluoro-2-(triazol-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidin-1-yl]-3-fluoro-2-(triazol-2-yl)benzaldehyde
PubChem CID118865492
Molecular FormulaC19H15F6N7O
Molecular Weight471.37 g/mol
Exact Mass471.12
IUPAC Name4-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidin-1-yl]-3-fluoro-2-(triazol-2-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCC(F)(F)[C@H]2CNc2cnc(C(F)(F)F)cn2)c(F)c1-n1nccn1
InChIInChI=1S/C19H15F6N7O/c20-16-12(2-1-11(10-33)17(16)32-29-4-5-30-32)31-6-3-18(21,22)14(31)8-28-15-9-26-13(7-27-15)19(23,24)25/h1-2,4-5,7,9-10,14H,3,6,8H2,(H,27,28)/t14-/m1/s1
InChIKeyJPNXIVHYCZYTAC-CQSZACIVSA-N
XLogP3.35
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.37
LogP ≤ 53.35
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 4-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidin-1-yl]-3-fluoro-2-(triazol-2-yl)benzaldehyde?
The IUPAC name of 4-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidin-1-yl]-3-fluoro-2-(triazol-2-yl)benzaldehyde (CID 118865492) is 4-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidin-1-yl]-3-fluoro-2-(triazol-2-yl)benzaldehyde.
What is the SMILES notation for 4-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidin-1-yl]-3-fluoro-2-(triazol-2-yl)benzaldehyde?
The canonical SMILES for 4-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidin-1-yl]-3-fluoro-2-(triazol-2-yl)benzaldehyde is O=Cc1ccc(N2CCC(F)(F)[C@H]2CNc2cnc(C(F)(F)F)cn2)c(F)c1-n1nccn1.
What is the InChIKey of 4-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidin-1-yl]-3-fluoro-2-(triazol-2-yl)benzaldehyde?
The InChIKey is JPNXIVHYCZYTAC-CQSZACIVSA-N. The full InChI is InChI=1S/C19H15F6N7O/c20-16-12(2-1-11(10-33)17(16)32-29-4-5-30-32)31-6-3-18(21,22)14(31)8-28-15-9-26-13(7-27-15)19(23,24)25/h1-2,4-5,7,9-10,14H,3,6,8H2,(H,27,28)/t14-/m1/s1.
What are the key properties of 4-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidin-1-yl]-3-fluoro-2-(triazol-2-yl)benzaldehyde?
4-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidin-1-yl]-3-fluoro-2-(triazol-2-yl)benzaldehyde has a molecular weight of 471.37 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidin-1-yl]-3-fluoro-2-(triazol-2-yl)benzaldehyde is sourced from PubChem (CID 118865492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).