[4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone

C22H21F5N6O2 — CID 126645668

IUPAC[4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone
SMILESO=C(c1[nH]nc2ncnc(N[C@@H]3C[C@@H](C(F)F)C[C@H]3O)c12)N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C22H21F5N6O2/c23-10-1-2-13(25)12(5-10)15-6-11(24)7-33(15)22(35)18-17-20(28-8-29-21(17)32-31-18)30-14-3-9(19(26)27)4-16(14)34/h1-2,5,8-9,11,14-16,19,34H,3-4,6-7H2,(H2,28,29,30,31,32)/t9-,11+,14-,15-,16-/m1/s1
InChIKeyWRRBWAZRKBXRPO-XDDVRUDJSA-N
MW496.44 g/mol
LogP3.37
Rot. Bonds5

About [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone

[4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone (PubChem CID 126645668) has the molecular formula C22H21F5N6O2 and a molecular weight of 496.44 g/mol. Its IUPAC name is [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone
PubChem CID126645668
Molecular FormulaC22H21F5N6O2
Molecular Weight496.44 g/mol
Exact Mass496.16
IUPAC Name[4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone
SMILESO=C(c1[nH]nc2ncnc(N[C@@H]3C[C@@H](C(F)F)C[C@H]3O)c12)N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C22H21F5N6O2/c23-10-1-2-13(25)12(5-10)15-6-11(24)7-33(15)22(35)18-17-20(28-8-29-21(17)32-31-18)30-14-3-9(19(26)27)4-16(14)34/h1-2,5,8-9,11,14-16,19,34H,3-4,6-7H2,(H2,28,29,30,31,32)/t9-,11+,14-,15-,16-/m1/s1
InChIKeyWRRBWAZRKBXRPO-XDDVRUDJSA-N
XLogP3.37
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone?
The IUPAC name of [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone (CID 126645668) is [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone is O=C(c1[nH]nc2ncnc(N[C@@H]3C[C@@H](C(F)F)C[C@H]3O)c12)N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone?
The InChIKey is WRRBWAZRKBXRPO-XDDVRUDJSA-N. The full InChI is InChI=1S/C22H21F5N6O2/c23-10-1-2-13(25)12(5-10)15-6-11(24)7-33(15)22(35)18-17-20(28-8-29-21(17)32-31-18)30-14-3-9(19(26)27)4-16(14)34/h1-2,5,8-9,11,14-16,19,34H,3-4,6-7H2,(H2,28,29,30,31,32)/t9-,11+,14-,15-,16-/m1/s1.
What are the key properties of [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone?
[4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone has a molecular weight of 496.44 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone is sourced from PubChem (CID 126645668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).