[(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

C21H21ClF2N6O3 — CID 126667066

IUPAC[(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
SMILESO=C(c1[nH]nc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c12)N1C[C@@H](F)C[C@@H]1c1cc(Cl)ccc1F
InChIInChI=1S/C21H21ClF2N6O3/c22-9-1-2-12(24)11(5-9)14-6-10(23)7-30(14)21(33)17-16-19(25-8-26-20(16)29-28-17)27-13-3-4-15(31)18(13)32/h1-2,5,8,10,13-15,18,31-32H,3-4,6-7H2,(H2,25,26,27,28,29)/t10-,13+,14+,15+,18-/m0/s1
InChIKeyBETOGYPBNWDGAK-YHUZLLMVSA-N
MW478.89 g/mol
LogP2.37
Rot. Bonds4

About [(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

[(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 (PubChem CID 126667066) has the molecular formula C21H21ClF2N6O3 and a molecular weight of 478.89 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID126667066
Molecular FormulaC21H21ClF2N6O3
Molecular Weight478.89 g/mol
Exact Mass478.13
IUPAC Name[(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
SMILESO=C(c1[nH]nc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c12)N1C[C@@H](F)C[C@@H]1c1cc(Cl)ccc1F
InChIInChI=1S/C21H21ClF2N6O3/c22-9-1-2-12(24)11(5-9)14-6-10(23)7-30(14)21(33)17-16-19(25-8-26-20(16)29-28-17)27-13-3-4-15(31)18(13)32/h1-2,5,8,10,13-15,18,31-32H,3-4,6-7H2,(H2,25,26,27,28,29)/t10-,13+,14+,15+,18-/m0/s1
InChIKeyBETOGYPBNWDGAK-YHUZLLMVSA-N
XLogP2.37
TPSA127.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1[nH]nc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c12)N1C[C@@H](F)C[C@@H]1c1cc(Cl)ccc1F.
What is the InChIKey of [(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?
The InChIKey is BETOGYPBNWDGAK-YHUZLLMVSA-N. The full InChI is InChI=1S/C21H21ClF2N6O3/c22-9-1-2-12(24)11(5-9)14-6-10(23)7-30(14)21(33)17-16-19(25-8-26-20(16)29-28-17)27-13-3-4-15(31)18(13)32/h1-2,5,8,10,13-15,18,31-32H,3-4,6-7H2,(H2,25,26,27,28,29)/t10-,13+,14+,15+,18-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 478.89 g/mol, XLogP of 2.37, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 126667066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).