N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

C23H28F2N6O2 — CID 166680271

IUPACN-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1cc2c(N3CCN(C(=O)NC(C)c4cccc(OC(F)F)c4)C(C)(C)C3)ncnc2[nH]1
InChIInChI=1S/C23H28F2N6O2/c1-14-10-18-19(28-14)26-13-27-20(18)30-8-9-31(23(3,4)12-30)22(32)29-15(2)16-6-5-7-17(11-16)33-21(24)25/h5-7,10-11,13,15,21H,8-9,12H2,1-4H3,(H,29,32)(H,26,27,28)
InChIKeyYLXLGGBNSLVUII-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.24
Rot. Bonds5

About N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 166680271) has the molecular formula C23H28F2N6O2 and a molecular weight of 458.51 g/mol. Its IUPAC name is N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID166680271
Molecular FormulaC23H28F2N6O2
Molecular Weight458.51 g/mol
Exact Mass458.22
IUPAC NameN-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1cc2c(N3CCN(C(=O)NC(C)c4cccc(OC(F)F)c4)C(C)(C)C3)ncnc2[nH]1
InChIInChI=1S/C23H28F2N6O2/c1-14-10-18-19(28-14)26-13-27-20(18)30-8-9-31(23(3,4)12-30)22(32)29-15(2)16-6-5-7-17(11-16)33-21(24)25/h5-7,10-11,13,15,21H,8-9,12H2,1-4H3,(H,29,32)(H,26,27,28)
InChIKeyYLXLGGBNSLVUII-UHFFFAOYSA-N
XLogP4.24
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-[3-(1-fluoroethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;N-[(1S)-1-(3-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
CID 160994261
N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide
CID 144586380
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 148773058
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
CID 73389050
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 86718087
N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 90115104
N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide
CID 166049417
N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-pyrimidin-5-ylacetamide
CID 124884144
2-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-(4-methylphenyl)acetamide
CID 120667280
1-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]cyclopentane-1-carboxamide
CID 60868476
N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 140640620
N-[1-[3-(difluoromethoxy)phenyl]ethyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167924571

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 166680271) is N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is Cc1cc2c(N3CCN(C(=O)NC(C)c4cccc(OC(F)F)c4)C(C)(C)C3)ncnc2[nH]1.
What is the InChIKey of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is YLXLGGBNSLVUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N6O2/c1-14-10-18-19(28-14)26-13-27-20(18)30-8-9-31(23(3,4)12-30)22(32)29-15(2)16-6-5-7-17(11-16)33-21(24)25/h5-7,10-11,13,15,21H,8-9,12H2,1-4H3,(H,29,32)(H,26,27,28).
What are the key properties of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 458.51 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 166680271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).