(2-amino-4-fluoro-3-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone

C17H17ClF3N5O — CID 145018823

IUPAC(2-amino-4-fluoro-3-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone
SMILESCc1c(F)ccc(C(=O)N2CCC(F)(F)C2CNc2ncc(Cl)cn2)c1N
InChIInChI=1S/C17H17ClF3N5O/c1-9-12(19)3-2-11(14(9)22)15(27)26-5-4-17(20,21)13(26)8-25-16-23-6-10(18)7-24-16/h2-3,6-7,13H,4-5,8,22H2,1H3,(H,23,24,25)
InChIKeyIRNXNOZZVHCJIL-UHFFFAOYSA-N
MW399.80 g/mol
LogP3.12
Rot. Bonds4

About (2-amino-4-fluoro-3-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone

(2-amino-4-fluoro-3-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone (PubChem CID 145018823) has the molecular formula C17H17ClF3N5O and a molecular weight of 399.80 g/mol. Its IUPAC name is (2-amino-4-fluoro-3-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-4-fluoro-3-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone
PubChem CID145018823
Molecular FormulaC17H17ClF3N5O
Molecular Weight399.80 g/mol
Exact Mass399.11
IUPAC Name(2-amino-4-fluoro-3-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone
SMILESCc1c(F)ccc(C(=O)N2CCC(F)(F)C2CNc2ncc(Cl)cn2)c1N
InChIInChI=1S/C17H17ClF3N5O/c1-9-12(19)3-2-11(14(9)22)15(27)26-5-4-17(20,21)13(26)8-25-16-23-6-10(18)7-24-16/h2-3,6-7,13H,4-5,8,22H2,1H3,(H,23,24,25)
InChIKeyIRNXNOZZVHCJIL-UHFFFAOYSA-N
XLogP3.12
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-5-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone
CID 145018830
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118865499
[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
[(2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[4-(fluoromethyl)-2-(triazol-2-yl)phenyl]methanone
CID 118865471
benzyl (2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidine-1-carboxylate
CID 118891987
[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
[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 130316474
[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[2-(1,5-dihydrotriazol-2-yl)-3,5-difluorophenyl]methanone
CID 166810636
[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone
CID 153200448
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone
CID 147249902
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-chloro-2-(triazol-2-yl)phenyl]methanone
CID 153267631
[2-(5,6-didehydropyrimidin-2-yl)-5-methylphenyl]-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]methanone
CID 166810676

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-fluoro-3-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone?
The IUPAC name of (2-amino-4-fluoro-3-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone (CID 145018823) is (2-amino-4-fluoro-3-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-amino-4-fluoro-3-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone?
The canonical SMILES for (2-amino-4-fluoro-3-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone is Cc1c(F)ccc(C(=O)N2CCC(F)(F)C2CNc2ncc(Cl)cn2)c1N.
What is the InChIKey of (2-amino-4-fluoro-3-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone?
The InChIKey is IRNXNOZZVHCJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5O/c1-9-12(19)3-2-11(14(9)22)15(27)26-5-4-17(20,21)13(26)8-25-16-23-6-10(18)7-24-16/h2-3,6-7,13H,4-5,8,22H2,1H3,(H,23,24,25).
What are the key properties of (2-amino-4-fluoro-3-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone?
(2-amino-4-fluoro-3-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone has a molecular weight of 399.80 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-fluoro-3-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone is sourced from PubChem (CID 145018823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).