methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate

C24H24F3N5O4 — CID 157260522

IUPACmethyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O)[C@H](Nc2ncnc3c2C(C(=O)N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2F)=NC3)C1
InChIInChI=1S/C24H24F3N5O4/c1-36-24(35)11-4-16(19(33)5-11)31-22-20-17(29-10-30-22)8-28-21(20)23(34)32-9-13(26)7-18(32)14-6-12(25)2-3-15(14)27/h2-3,6,10-11,13,16,18-19,33H,4-5,7-9H2,1H3,(H,29,30,31)/t11-,13+,16-,18-,19-/m1/s1
InChIKeyZYMSFXQOWBMZPR-AKYPLOPGSA-N
MW503.48 g/mol
LogP2.09
Rot. Bonds5

About methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate

methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate (PubChem CID 157260522) has the molecular formula C24H24F3N5O4 and a molecular weight of 503.48 g/mol. Its IUPAC name is methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate
PubChem CID157260522
Molecular FormulaC24H24F3N5O4
Molecular Weight503.48 g/mol
Exact Mass503.18
IUPAC Namemethyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O)[C@H](Nc2ncnc3c2C(C(=O)N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2F)=NC3)C1
InChIInChI=1S/C24H24F3N5O4/c1-36-24(35)11-4-16(19(33)5-11)31-22-20-17(29-10-30-22)8-28-21(20)23(34)32-9-13(26)7-18(32)14-6-12(25)2-3-15(14)27/h2-3,6,10-11,13,16,18-19,33H,4-5,7-9H2,1H3,(H,29,30,31)/t11-,13+,16-,18-,19-/m1/s1
InChIKeyZYMSFXQOWBMZPR-AKYPLOPGSA-N
XLogP2.09
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate with MolForge

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Related Compounds

[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]-[4-[[(1S,2S,4S)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone
CID 160591156
[4-[[(1S,2S,4S)-2,4-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]methanone
CID 158062301
[(2R,4S)-2-(5-chloro-2-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone
CID 158068151
[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-2-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone
CID 126646195
[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone
CID 126665397
[4-[[(2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone
CID 126666967
[4-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(3-fluoro-2-methylphenyl)pyrrolidin-1-yl]methanone;[4-[[(1R,4R,5S)-4,5-dihydroxycyclopent-2-en-1-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]methanone;[4-[[(1R,4R,5S)-4,5-dihydroxycyclopent-2-en-1-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]methanone;[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]methanone;[4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]methanone;[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]-[4-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone
CID 158260515
(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carboxylic acid
CID 139449665
N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2S,4S)-2,4-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2S,3R)-3-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2S,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2S,4S)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,4S)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
CID 158432507
[(2R,4S)-2-(5-chloro-2-fluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone
CID 126667066
4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
CID 160907081
N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
CID 159301847

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate (CID 157260522) is methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate is COC(=O)[C@H]1C[C@@H](O)[C@H](Nc2ncnc3c2C(C(=O)N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2F)=NC3)C1.
What is the InChIKey of methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate?
The InChIKey is ZYMSFXQOWBMZPR-AKYPLOPGSA-N. The full InChI is InChI=1S/C24H24F3N5O4/c1-36-24(35)11-4-16(19(33)5-11)31-22-20-17(29-10-30-22)8-28-21(20)23(34)32-9-13(26)7-18(32)14-6-12(25)2-3-15(14)27/h2-3,6,10-11,13,16,18-19,33H,4-5,7-9H2,1H3,(H,29,30,31)/t11-,13+,16-,18-,19-/m1/s1.
What are the key properties of methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate?
methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate has a molecular weight of 503.48 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 157260522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).