4-(difluoromethoxy)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methoxybenzamide

C17H16F2N4O3 — CID 126770494

IUPAC4-(difluoromethoxy)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2ncnc3[nH]c(C)c(C)c23)ccc1OC(F)F
InChIInChI=1S/C17H16F2N4O3/c1-8-9(2)22-14-13(8)15(21-7-20-14)23-16(24)10-4-5-11(26-17(18)19)12(6-10)25-3/h4-7,17H,1-3H3,(H2,20,21,22,23,24)
InChIKeyKYFNGMRKJHLCIX-UHFFFAOYSA-N
MW362.34 g/mol
LogP3.44
Rot. Bonds5

About 4-(difluoromethoxy)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methoxybenzamide

4-(difluoromethoxy)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methoxybenzamide (PubChem CID 126770494) has the molecular formula C17H16F2N4O3 and a molecular weight of 362.34 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methoxybenzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methoxybenzamide
PubChem CID126770494
Molecular FormulaC17H16F2N4O3
Molecular Weight362.34 g/mol
Exact Mass362.12
IUPAC Name4-(difluoromethoxy)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2ncnc3[nH]c(C)c(C)c23)ccc1OC(F)F
InChIInChI=1S/C17H16F2N4O3/c1-8-9(2)22-14-13(8)15(21-7-20-14)23-16(24)10-4-5-11(26-17(18)19)12(6-10)25-3/h4-7,17H,1-3H3,(H2,20,21,22,23,24)
InChIKeyKYFNGMRKJHLCIX-UHFFFAOYSA-N
XLogP3.44
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 3461577
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CID 8502681
4-(difluoromethoxy)-N-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methoxybenzamide
CID 71847600
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CID 38465227
4-(difluoromethoxy)-3-methoxy-N-(4-sulfamoylphenyl)benzamide
CID 9314405
4-(difluoromethoxy)-3-methoxy-N-[2-(methylcarbamoyl)phenyl]benzamide
CID 51218194
N-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methylbenzamide
CID 4865288
4-(difluoromethoxy)-3-methoxy-N-(2-methylsulfanylphenyl)benzamide
CID 4864816
4-(difluoromethoxy)-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 78783270
4-(difluoromethoxy)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-methoxybenzamide
CID 4864770
N-(1H-benzimidazol-2-ylmethyl)-4-(difluoromethoxy)-3-methoxybenzamide
CID 51143916

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methoxybenzamide?
The IUPAC name of 4-(difluoromethoxy)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methoxybenzamide (CID 126770494) is 4-(difluoromethoxy)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methoxybenzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methoxybenzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methoxybenzamide is COc1cc(C(=O)Nc2ncnc3[nH]c(C)c(C)c23)ccc1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methoxybenzamide?
The InChIKey is KYFNGMRKJHLCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O3/c1-8-9(2)22-14-13(8)15(21-7-20-14)23-16(24)10-4-5-11(26-17(18)19)12(6-10)25-3/h4-7,17H,1-3H3,(H2,20,21,22,23,24).
What are the key properties of 4-(difluoromethoxy)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methoxybenzamide?
4-(difluoromethoxy)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methoxybenzamide has a molecular weight of 362.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methoxybenzamide is sourced from PubChem (CID 126770494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).