N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

C18H17F3N6O2 — CID 126646254

IUPACN-[(2,5-difluorophenyl)methyl]-4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESO=C(NCc1cc(F)ccc1F)c1[nH]nc2ncnc(N[C@@H]3CC[C@H](F)[C@H]3O)c12
InChIInChI=1S/C18H17F3N6O2/c19-9-1-2-10(20)8(5-9)6-22-18(29)14-13-16(23-7-24-17(13)27-26-14)25-12-4-3-11(21)15(12)28/h1-2,5,7,11-12,15,28H,3-4,6H2,(H,22,29)(H2,23,24,25,26,27)/t11-,12+,15+/m0/s1
InChIKeyCMPKYIOCUOXKJG-YWPYICTPSA-N
MW406.37 g/mol
LogP1.83
Rot. Bonds5

About N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 126646254) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID126646254
Molecular FormulaC18H17F3N6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC NameN-[(2,5-difluorophenyl)methyl]-4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESO=C(NCc1cc(F)ccc1F)c1[nH]nc2ncnc(N[C@@H]3CC[C@H](F)[C@H]3O)c12
InChIInChI=1S/C18H17F3N6O2/c19-9-1-2-10(20)8(5-9)6-22-18(29)14-13-16(23-7-24-17(13)27-26-14)25-12-4-3-11(21)15(12)28/h1-2,5,7,11-12,15,28H,3-4,6H2,(H,22,29)(H2,23,24,25,26,27)/t11-,12+,15+/m0/s1
InChIKeyCMPKYIOCUOXKJG-YWPYICTPSA-N
XLogP1.83
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide with MolForge

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Related Compounds

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CID 121409113
US9593097, Example 394
CID 121409587
US9593097, Example 397
CID 121409260
US9593097, Example 393
CID 121409331
US10233189, Example 5
CID 145712553
4-amino-N-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 164618313
5-(4-fluorophenyl)-N-(tetrahydrofuran-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2872079
US12391687, Example 43
CID 146612412
N-(oxolan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3106244
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 57470517
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 57512396
N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 58124167

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 126646254) is N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is O=C(NCc1cc(F)ccc1F)c1[nH]nc2ncnc(N[C@@H]3CC[C@H](F)[C@H]3O)c12.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is CMPKYIOCUOXKJG-YWPYICTPSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c19-9-1-2-10(20)8(5-9)6-22-18(29)14-13-16(23-7-24-17(13)27-26-14)25-12-4-3-11(21)15(12)28/h1-2,5,7,11-12,15,28H,3-4,6H2,(H,22,29)(H2,23,24,25,26,27)/t11-,12+,15+/m0/s1.
What are the key properties of N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 406.37 g/mol, XLogP of 1.83, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 126646254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).