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

C17H18ClF2N5O — CID 145018830

IUPAC(2-amino-5-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone
SMILESCc1ccc(N)c(C(=O)N2CCC(F)(F)C2CNc2ncc(Cl)cn2)c1
InChIInChI=1S/C17H18ClF2N5O/c1-10-2-3-13(21)12(6-10)15(26)25-5-4-17(19,20)14(25)9-24-16-22-7-11(18)8-23-16/h2-3,6-8,14H,4-5,9,21H2,1H3,(H,22,23,24)
InChIKeyPSWVQBIZCIBDNC-UHFFFAOYSA-N
MW381.81 g/mol
LogP2.98
Rot. Bonds4

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

(2-amino-5-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone (PubChem CID 145018830) has the molecular formula C17H18ClF2N5O and a molecular weight of 381.81 g/mol. Its IUPAC name is (2-amino-5-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-5-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone
PubChem CID145018830
Molecular FormulaC17H18ClF2N5O
Molecular Weight381.81 g/mol
Exact Mass381.12
IUPAC Name(2-amino-5-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone
SMILESCc1ccc(N)c(C(=O)N2CCC(F)(F)C2CNc2ncc(Cl)cn2)c1
InChIInChI=1S/C17H18ClF2N5O/c1-10-2-3-13(21)12(6-10)15(26)25-5-4-17(19,20)14(25)9-24-16-22-7-11(18)8-23-16/h2-3,6-8,14H,4-5,9,21H2,1H3,(H,22,23,24)
InChIKeyPSWVQBIZCIBDNC-UHFFFAOYSA-N
XLogP2.98
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 52.98
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-4-fluoro-3-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone
CID 145018823
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118865499
[(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
[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118865482
[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
[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
[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
CID 167042302
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone
CID 147249902
[(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
(2-amino-5-methylphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 62510714

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone?
The IUPAC name of (2-amino-5-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone (CID 145018830) is (2-amino-5-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-amino-5-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone?
The canonical SMILES for (2-amino-5-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone is Cc1ccc(N)c(C(=O)N2CCC(F)(F)C2CNc2ncc(Cl)cn2)c1.
What is the InChIKey of (2-amino-5-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone?
The InChIKey is PSWVQBIZCIBDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N5O/c1-10-2-3-13(21)12(6-10)15(26)25-5-4-17(19,20)14(25)9-24-16-22-7-11(18)8-23-16/h2-3,6-8,14H,4-5,9,21H2,1H3,(H,22,23,24).
What are the key properties of (2-amino-5-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone?
(2-amino-5-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone has a molecular weight of 381.81 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone is sourced from PubChem (CID 145018830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).