N-[[5-[2-(1,1-difluoroethyl)-6-methylanilino]-2-pyridinyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide

C25H25F2N5O2 — CID 149128315

IUPACN-[[5-[2-(1,1-difluoroethyl)-6-methylanilino]-2-pyridinyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide
SMILESCc1cccc(C(C)(F)F)c1Nc1ccc(CNC(=O)C2(CC(=O)c3cncnc3)CC2)nc1
InChIInChI=1S/C25H25F2N5O2/c1-16-4-3-5-20(24(2,26)27)22(16)32-19-7-6-18(30-14-19)13-31-23(34)25(8-9-25)10-21(33)17-11-28-15-29-12-17/h3-7,11-12,14-15,32H,8-10,13H2,1-2H3,(H,31,34)
InChIKeyRBRSHBSGQHRRBN-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.70
Rot. Bonds9

About N-[[5-[2-(1,1-difluoroethyl)-6-methylanilino]-2-pyridinyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide

N-[[5-[2-(1,1-difluoroethyl)-6-methylanilino]-2-pyridinyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide (PubChem CID 149128315) has the molecular formula C25H25F2N5O2 and a molecular weight of 465.50 g/mol. Its IUPAC name is N-[[5-[2-(1,1-difluoroethyl)-6-methylanilino]-2-pyridinyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(1,1-difluoroethyl)-6-methylanilino]-2-pyridinyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide
PubChem CID149128315
Molecular FormulaC25H25F2N5O2
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC NameN-[[5-[2-(1,1-difluoroethyl)-6-methylanilino]-2-pyridinyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide
SMILESCc1cccc(C(C)(F)F)c1Nc1ccc(CNC(=O)C2(CC(=O)c3cncnc3)CC2)nc1
InChIInChI=1S/C25H25F2N5O2/c1-16-4-3-5-20(24(2,26)27)22(16)32-19-7-6-18(30-14-19)13-31-23(34)25(8-9-25)10-21(33)17-11-28-15-29-12-17/h3-7,11-12,14-15,32H,8-10,13H2,1-2H3,(H,31,34)
InChIKeyRBRSHBSGQHRRBN-UHFFFAOYSA-N
XLogP4.70
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(5-methyl-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 160983450
N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide
CID 159191125
N-[[4-(4-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide
CID 158746180
1-[2-[2-(ethylamino)pyrimidin-5-yl]-2-oxoethyl]-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 162213924
1-[2-(5-chloro-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 153025765
N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethyl]cyclopropane-1-carboxamide
CID 149017981
1-[2-[6-(cyclopropylmethyl)-3-pyridinyl]-2-oxoethyl]-N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 159568820
N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-(2-ethylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide
CID 153161918
1-[2-(6-aminopyridazin-4-yl)-2-oxoethyl]-N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 158307847
N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-6-yl)ethyl]cyclopropane-1-carboxamide
CID 158536286
N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-propyl-3-pyridinyl)ethyl]cyclopropane-1-carboxamide
CID 161417053
N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-propyl-3-pyridinyl)ethyl]cyclopropane-1-carboxamide
CID 162258213

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(1,1-difluoroethyl)-6-methylanilino]-2-pyridinyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[[5-[2-(1,1-difluoroethyl)-6-methylanilino]-2-pyridinyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide (CID 149128315) is N-[[5-[2-(1,1-difluoroethyl)-6-methylanilino]-2-pyridinyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[5-[2-(1,1-difluoroethyl)-6-methylanilino]-2-pyridinyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[[5-[2-(1,1-difluoroethyl)-6-methylanilino]-2-pyridinyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide is Cc1cccc(C(C)(F)F)c1Nc1ccc(CNC(=O)C2(CC(=O)c3cncnc3)CC2)nc1.
What is the InChIKey of N-[[5-[2-(1,1-difluoroethyl)-6-methylanilino]-2-pyridinyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide?
The InChIKey is RBRSHBSGQHRRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O2/c1-16-4-3-5-20(24(2,26)27)22(16)32-19-7-6-18(30-14-19)13-31-23(34)25(8-9-25)10-21(33)17-11-28-15-29-12-17/h3-7,11-12,14-15,32H,8-10,13H2,1-2H3,(H,31,34).
What are the key properties of N-[[5-[2-(1,1-difluoroethyl)-6-methylanilino]-2-pyridinyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide?
N-[[5-[2-(1,1-difluoroethyl)-6-methylanilino]-2-pyridinyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(1,1-difluoroethyl)-6-methylanilino]-2-pyridinyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 149128315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).