[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone

C19H18ClF2N7O — CID 118865499

IUPAC[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1cccc(C(=O)N2CCC(F)(F)C2CNc2ncc(Cl)cn2)c1-n1nccn1
InChIInChI=1S/C19H18ClF2N7O/c1-12-3-2-4-14(16(12)29-26-6-7-27-29)17(30)28-8-5-19(21,22)15(28)11-25-18-23-9-13(20)10-24-18/h2-4,6-7,9-10,15H,5,8,11H2,1H3,(H,23,24,25)
InChIKeyBGROLODZQFPFRU-UHFFFAOYSA-N
MW433.85 g/mol
LogP2.98
Rot. Bonds5

About [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone

[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118865499) has the molecular formula C19H18ClF2N7O and a molecular weight of 433.85 g/mol. Its IUPAC name is [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID118865499
Molecular FormulaC19H18ClF2N7O
Molecular Weight433.85 g/mol
Exact Mass433.12
IUPAC Name[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1cccc(C(=O)N2CCC(F)(F)C2CNc2ncc(Cl)cn2)c1-n1nccn1
InChIInChI=1S/C19H18ClF2N7O/c1-12-3-2-4-14(16(12)29-26-6-7-27-29)17(30)28-8-5-19(21,22)15(28)11-25-18-23-9-13(20)10-24-18/h2-4,6-7,9-10,15H,5,8,11H2,1H3,(H,23,24,25)
InChIKeyBGROLODZQFPFRU-UHFFFAOYSA-N
XLogP2.98
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone (CID 118865499) is [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1cccc(C(=O)N2CCC(F)(F)C2CNc2ncc(Cl)cn2)c1-n1nccn1.
What is the InChIKey of [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is BGROLODZQFPFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N7O/c1-12-3-2-4-14(16(12)29-26-6-7-27-29)17(30)28-8-5-19(21,22)15(28)11-25-18-23-9-13(20)10-24-18/h2-4,6-7,9-10,15H,5,8,11H2,1H3,(H,23,24,25).
What are the key properties of [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone?
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 433.85 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118865499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).