[(2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[4-(fluoromethyl)-2-(triazol-2-yl)phenyl]methanone

C19H17ClF3N7O — CID 118865471

IUPAC[(2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[4-(fluoromethyl)-2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1ccc(CF)cc1-n1nccn1)N1CCC(F)(F)[C@H]1CNc1ncc(Cl)cn1
InChIInChI=1S/C19H17ClF3N7O/c20-13-9-24-18(25-10-13)26-11-16-19(22,23)3-6-29(16)17(31)14-2-1-12(8-21)7-15(14)30-27-4-5-28-30/h1-2,4-5,7,9-10,16H,3,6,8,11H2,(H,24,25,26)/t16-/m1/s1
InChIKeyNRXBFELBTPVGRT-MRXNPFEDSA-N
MW451.84 g/mol
LogP3.14
Rot. Bonds6

About [(2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[4-(fluoromethyl)-2-(triazol-2-yl)phenyl]methanone

[(2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[4-(fluoromethyl)-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118865471) has the molecular formula C19H17ClF3N7O and a molecular weight of 451.84 g/mol. Its IUPAC name is [(2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[4-(fluoromethyl)-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[4-(fluoromethyl)-2-(triazol-2-yl)phenyl]methanone
PubChem CID118865471
Molecular FormulaC19H17ClF3N7O
Molecular Weight451.84 g/mol
Exact Mass451.11
IUPAC Name[(2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[4-(fluoromethyl)-2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1ccc(CF)cc1-n1nccn1)N1CCC(F)(F)[C@H]1CNc1ncc(Cl)cn1
InChIInChI=1S/C19H17ClF3N7O/c20-13-9-24-18(25-10-13)26-11-16-19(22,23)3-6-29(16)17(31)14-2-1-12(8-21)7-15(14)30-27-4-5-28-30/h1-2,4-5,7,9-10,16H,3,6,8,11H2,(H,24,25,26)/t16-/m1/s1
InChIKeyNRXBFELBTPVGRT-MRXNPFEDSA-N
XLogP3.14
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.84
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 130316474
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118865499
[3,4-difluoro-2-(triazol-2-yl)phenyl]-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methanone
CID 118865524
(2-amino-5-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone
CID 145018830
(2-amino-4-fluoro-3-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone
CID 145018823
[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118865482
benzyl (2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidine-1-carboxylate
CID 118891987
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-chloro-2-(triazol-2-yl)phenyl]methanone
CID 153267631
[4-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123463578
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 138624096
[4-fluoro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123888955
[(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90404864

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[4-(fluoromethyl)-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[4-(fluoromethyl)-2-(triazol-2-yl)phenyl]methanone (CID 118865471) is [(2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[4-(fluoromethyl)-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[4-(fluoromethyl)-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[4-(fluoromethyl)-2-(triazol-2-yl)phenyl]methanone is O=C(c1ccc(CF)cc1-n1nccn1)N1CCC(F)(F)[C@H]1CNc1ncc(Cl)cn1.
What is the InChIKey of [(2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[4-(fluoromethyl)-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is NRXBFELBTPVGRT-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17ClF3N7O/c20-13-9-24-18(25-10-13)26-11-16-19(22,23)3-6-29(16)17(31)14-2-1-12(8-21)7-15(14)30-27-4-5-28-30/h1-2,4-5,7,9-10,16H,3,6,8,11H2,(H,24,25,26)/t16-/m1/s1.
What are the key properties of [(2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[4-(fluoromethyl)-2-(triazol-2-yl)phenyl]methanone?
[(2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[4-(fluoromethyl)-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 451.84 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[4-(fluoromethyl)-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118865471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).