2-fluoro-N-methyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C16H14F4N6O — CID 71201107

IUPAC2-fluoro-N-methyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1F
InChIInChI=1S/C16H14F4N6O/c1-21-14(27)9-3-2-8(6-11(9)17)24-15-25-12-10(4-5-22-12)13(26-15)23-7-16(18,19)20/h2-6H,7H2,1H3,(H,21,27)(H3,22,23,24,25,26)
InChIKeyAVPPOZCMCGAOOB-UHFFFAOYSA-N
MW382.32 g/mol
LogP3.17
Rot. Bonds5

About 2-fluoro-N-methyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

2-fluoro-N-methyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 71201107) has the molecular formula C16H14F4N6O and a molecular weight of 382.32 g/mol. Its IUPAC name is 2-fluoro-N-methyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2-fluoro-N-methyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
PubChem CID71201107
Molecular FormulaC16H14F4N6O
Molecular Weight382.32 g/mol
Exact Mass382.12
IUPAC Name2-fluoro-N-methyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1F
InChIInChI=1S/C16H14F4N6O/c1-21-14(27)9-3-2-8(6-11(9)17)24-15-25-12-10(4-5-22-12)13(26-15)23-7-16(18,19)20/h2-6H,7H2,1H3,(H,21,27)(H3,22,23,24,25,26)
InChIKeyAVPPOZCMCGAOOB-UHFFFAOYSA-N
XLogP3.17
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 2-fluoro-N-methyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 71201107) is 2-fluoro-N-methyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 2-fluoro-N-methyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 2-fluoro-N-methyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1F.
What is the InChIKey of 2-fluoro-N-methyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is AVPPOZCMCGAOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N6O/c1-21-14(27)9-3-2-8(6-11(9)17)24-15-25-12-10(4-5-22-12)13(26-15)23-7-16(18,19)20/h2-6H,7H2,1H3,(H,21,27)(H3,22,23,24,25,26).
What are the key properties of 2-fluoro-N-methyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
2-fluoro-N-methyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 382.32 g/mol, XLogP of 3.17, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 71201107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).