[(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

C23H24F3N5O2 — CID 160591156

IUPAC[(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
SMILESCc1ccc(F)cc1[C@H]1C[C@H](F)CN1C(=O)C1=NCc2ncnc(N[C@H]3C[C@H](F)C[C@@H]3O)c21
InChIInChI=1S/C23H24F3N5O2/c1-11-2-3-12(24)4-15(11)18-6-14(26)9-31(18)23(33)21-20-17(8-27-21)28-10-29-22(20)30-16-5-13(25)7-19(16)32/h2-4,10,13-14,16,18-19,32H,5-9H2,1H3,(H,28,29,30)/t13-,14-,16-,18+,19-/m0/s1
InChIKeyGDHSOFBMKJHYGV-FUUSMOTLSA-N
MW459.47 g/mol
LogP2.81
Rot. Bonds4

About [(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

[(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 (PubChem CID 160591156) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID160591156
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC Name[(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
SMILESCc1ccc(F)cc1[C@H]1C[C@H](F)CN1C(=O)C1=NCc2ncnc(N[C@H]3C[C@H](F)C[C@@H]3O)c21
InChIInChI=1S/C23H24F3N5O2/c1-11-2-3-12(24)4-15(11)18-6-14(26)9-31(18)23(33)21-20-17(8-27-21)28-10-29-22(20)30-16-5-13(25)7-19(16)32/h2-4,10,13-14,16,18-19,32H,5-9H2,1H3,(H,28,29,30)/t13-,14-,16-,18+,19-/m0/s1
InChIKeyGDHSOFBMKJHYGV-FUUSMOTLSA-N
XLogP2.81
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(F)cc1[C@H]1C[C@H](F)CN1C(=O)C1=NCc2ncnc(N[C@H]3C[C@H](F)C[C@@H]3O)c21.
What is the InChIKey of [(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?
The InChIKey is GDHSOFBMKJHYGV-FUUSMOTLSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-11-2-3-12(24)4-15(11)18-6-14(26)9-31(18)23(33)21-20-17(8-27-21)28-10-29-22(20)30-16-5-13(25)7-19(16)32/h2-4,10,13-14,16,18-19,32H,5-9H2,1H3,(H,28,29,30)/t13-,14-,16-,18+,19-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 459.47 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 160591156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).