N-[1-(difluoromethyl)cyclopropyl]-2-[6-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide

C27H31F5N4O4 — CID 138751250

IUPACN-[1-(difluoromethyl)cyclopropyl]-2-[6-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)C3CCCO3)c2)c(C2OCCO2)c(C(F)C(=O)NC2(C(F)F)CC2)n1
InChIInChI=1S/C27H31F5N4O4/c1-14(16-5-3-6-17(13-16)27(31,32)18-7-4-10-38-18)33-22-19(24-39-11-12-40-24)21(34-15(2)35-22)20(28)23(37)36-26(8-9-26)25(29)30/h3,5-6,13-14,18,20,24-25H,4,7-12H2,1-2H3,(H,36,37)(H,33,34,35)/t14-,18?,20?/m1/s1
InChIKeyWLGOBCJXTZKZPI-FHTBDLFWSA-N
MW570.56 g/mol
LogP5.20
Rot. Bonds10

About N-[1-(difluoromethyl)cyclopropyl]-2-[6-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide

N-[1-(difluoromethyl)cyclopropyl]-2-[6-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide (PubChem CID 138751250) has the molecular formula C27H31F5N4O4 and a molecular weight of 570.56 g/mol. Its IUPAC name is N-[1-(difluoromethyl)cyclopropyl]-2-[6-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide.

Molecular Properties

Compound NameN-[1-(difluoromethyl)cyclopropyl]-2-[6-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide
PubChem CID138751250
Molecular FormulaC27H31F5N4O4
Molecular Weight570.56 g/mol
Exact Mass570.23
IUPAC NameN-[1-(difluoromethyl)cyclopropyl]-2-[6-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)C3CCCO3)c2)c(C2OCCO2)c(C(F)C(=O)NC2(C(F)F)CC2)n1
InChIInChI=1S/C27H31F5N4O4/c1-14(16-5-3-6-17(13-16)27(31,32)18-7-4-10-38-18)33-22-19(24-39-11-12-40-24)21(34-15(2)35-22)20(28)23(37)36-26(8-9-26)25(29)30/h3,5-6,13-14,18,20,24-25H,4,7-12H2,1-2H3,(H,36,37)(H,33,34,35)/t14-,18?,20?/m1/s1
InChIKeyWLGOBCJXTZKZPI-FHTBDLFWSA-N
XLogP5.20
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.56
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-(difluoromethyl)cyclopropyl]-2-[6-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide with MolForge

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Related Compounds

2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(4-methyloxan-4-yl)acetamide
CID 138750965
N-cyclohexyl-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide
CID 138751095
N-(1-azabicyclo[2.2.2]octan-4-yl)-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide
CID 138750948
N-[[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]methyl]-5-(1,3-dioxolan-2-yl)-6-(1-fluoroethyl)-2-methylpyrimidin-4-amine
CID 170061690
N-[(2R)-2-bicyclo[3.1.1]heptanyl]-2-[6-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide
CID 170062281
2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-morpholin-4-ylacetamide
CID 170692858
2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-morpholin-4-ylacetamide
CID 174210103
dimethyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]propanedioate
CID 175390914
2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-[1-(fluoromethyl)cyclopropyl]acetamide
CID 155431536
N-[1-(difluoromethyl)cyclopropyl]-2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methylpyrimidin-4-yl]acetamide
CID 138750761
7-methoxy-2-methyl-6-[1-[(2R)-oxolan-2-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 170146475
5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylic acid
CID 175274968

Frequently Asked Questions

What is the IUPAC name of N-[1-(difluoromethyl)cyclopropyl]-2-[6-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide?
The IUPAC name of N-[1-(difluoromethyl)cyclopropyl]-2-[6-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide (CID 138751250) is N-[1-(difluoromethyl)cyclopropyl]-2-[6-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide.
What is the SMILES notation for N-[1-(difluoromethyl)cyclopropyl]-2-[6-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide?
The canonical SMILES for N-[1-(difluoromethyl)cyclopropyl]-2-[6-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide is Cc1nc(N[C@H](C)c2cccc(C(F)(F)C3CCCO3)c2)c(C2OCCO2)c(C(F)C(=O)NC2(C(F)F)CC2)n1.
What is the InChIKey of N-[1-(difluoromethyl)cyclopropyl]-2-[6-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide?
The InChIKey is WLGOBCJXTZKZPI-FHTBDLFWSA-N. The full InChI is InChI=1S/C27H31F5N4O4/c1-14(16-5-3-6-17(13-16)27(31,32)18-7-4-10-38-18)33-22-19(24-39-11-12-40-24)21(34-15(2)35-22)20(28)23(37)36-26(8-9-26)25(29)30/h3,5-6,13-14,18,20,24-25H,4,7-12H2,1-2H3,(H,36,37)(H,33,34,35)/t14-,18?,20?/m1/s1.
What are the key properties of N-[1-(difluoromethyl)cyclopropyl]-2-[6-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide?
N-[1-(difluoromethyl)cyclopropyl]-2-[6-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide has a molecular weight of 570.56 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(difluoromethyl)cyclopropyl]-2-[6-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide is sourced from PubChem (CID 138751250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).