4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid

C16H15F3N4O2 — CID 174240635

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
SMILESC[C@@H](Nc1ncnc2c1CN(C(=O)O)C2)c1cccc(C(F)F)c1F
InChIInChI=1S/C16H15F3N4O2/c1-8(9-3-2-4-10(13(9)17)14(18)19)22-15-11-5-23(16(24)25)6-12(11)20-7-21-15/h2-4,7-8,14H,5-6H2,1H3,(H,24,25)(H,20,21,22)/t8-/m1/s1
InChIKeyPYDGACYCRBNJNS-MRVPVSSYSA-N
MW352.32 g/mol
LogP3.72
Rot. Bonds4

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid (PubChem CID 174240635) has the molecular formula C16H15F3N4O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
PubChem CID174240635
Molecular FormulaC16H15F3N4O2
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
SMILESC[C@@H](Nc1ncnc2c1CN(C(=O)O)C2)c1cccc(C(F)F)c1F
InChIInChI=1S/C16H15F3N4O2/c1-8(9-3-2-4-10(13(9)17)14(18)19)22-15-11-5-23(16(24)25)6-12(11)20-7-21-15/h2-4,7-8,14H,5-6H2,1H3,(H,24,25)(H,20,21,22)/t8-/m1/s1
InChIKeyPYDGACYCRBNJNS-MRVPVSSYSA-N
XLogP3.72
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155686931
1-[3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-3-methylazetidin-1-yl]ethanone
CID 162762972
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxamide
CID 155687828
(7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
CID 174240659
[2-(azetidin-3-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-2-ylmethanone
CID 175182420
6-bromo-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinazolin-4-amine
CID 175538476
6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 170392894
ethyl 2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroacetate
CID 155687789
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methoxy-6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;formic acid
CID 170323979
6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138751268
6-[1-(difluoromethyl)cyclopropyl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
CID 155431760
1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-hydroxypiperidin-1-yl]ethanone
CID 176827309

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid (CID 174240635) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid is C[C@@H](Nc1ncnc2c1CN(C(=O)O)C2)c1cccc(C(F)F)c1F.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The InChIKey is PYDGACYCRBNJNS-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H15F3N4O2/c1-8(9-3-2-4-10(13(9)17)14(18)19)22-15-11-5-23(16(24)25)6-12(11)20-7-21-15/h2-4,7-8,14H,5-6H2,1H3,(H,24,25)(H,20,21,22)/t8-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid has a molecular weight of 352.32 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 174240635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).