1-[4-[(2R,4S)-4-cyano-1-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonyl]pyrrolidin-2-yl]-2,5-difluorophenyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[[5-fluoro-2-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

C41H37F6N13O7 — CID 135208496

IUPAC1-[4-[(2R,4S)-4-cyano-1-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonyl]pyrrolidin-2-yl]-2,5-difluorophenyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[[5-fluoro-2-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESN#C[C@H]1C[C@H](c2cc(F)c(-n3nc(C(=O)NCc4cc(F)ccc4OC(F)(F)F)c4c(N[C@@H]5CC[C@@H](O)[C@H]5O)ncnc43)cc2F)N(C(=O)c2[nH]nc3ncnc(N[C@@H]4COCC[C@H]4O)c23)C1
InChIInChI=1S/C41H37F6N13O7/c42-19-1-4-29(67-41(45,46)47)18(8-19)12-49-39(64)32-31-36(54-23-2-3-28(62)34(23)63)51-16-53-38(31)60(58-32)26-10-21(43)20(9-22(26)44)25-7-17(11-48)13-59(25)40(65)33-30-35(50-15-52-37(30)57-56-33)55-24-14-66-6-5-27(24)61/h1,4,8-10,15-17,23-25,27-28,34,61-63H,2-3,5-7,12-14H2,(H,49,64)(H,51,53,54)(H2,50,52,55,56,57)/t17-,23-,24-,25-,27-,28-,34+/m1/s1
InChIKeyYHVWBALOSZNNHJ-MCGNBBCLSA-N
MW937.82 g/mol
LogP3.31
Rot. Bonds11

About 1-[4-[(2R,4S)-4-cyano-1-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonyl]pyrrolidin-2-yl]-2,5-difluorophenyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[[5-fluoro-2-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

1-[4-[(2R,4S)-4-cyano-1-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonyl]pyrrolidin-2-yl]-2,5-difluorophenyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[[5-fluoro-2-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 135208496) has the molecular formula C41H37F6N13O7 and a molecular weight of 937.82 g/mol. Its IUPAC name is 1-[4-[(2R,4S)-4-cyano-1-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonyl]pyrrolidin-2-yl]-2,5-difluorophenyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[[5-fluoro-2-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-[(2R,4S)-4-cyano-1-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonyl]pyrrolidin-2-yl]-2,5-difluorophenyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[[5-fluoro-2-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID135208496
Molecular FormulaC41H37F6N13O7
Molecular Weight937.82 g/mol
Exact Mass937.28
IUPAC Name1-[4-[(2R,4S)-4-cyano-1-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonyl]pyrrolidin-2-yl]-2,5-difluorophenyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[[5-fluoro-2-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESN#C[C@H]1C[C@H](c2cc(F)c(-n3nc(C(=O)NCc4cc(F)ccc4OC(F)(F)F)c4c(N[C@@H]5CC[C@@H](O)[C@H]5O)ncnc43)cc2F)N(C(=O)c2[nH]nc3ncnc(N[C@@H]4COCC[C@H]4O)c23)C1
InChIInChI=1S/C41H37F6N13O7/c42-19-1-4-29(67-41(45,46)47)18(8-19)12-49-39(64)32-31-36(54-23-2-3-28(62)34(23)63)51-16-53-38(31)60(58-32)26-10-21(43)20(9-22(26)44)25-7-17(11-48)13-59(25)40(65)33-30-35(50-15-52-37(30)57-56-33)55-24-14-66-6-5-27(24)61/h1,4,8-10,15-17,23-25,27-28,34,61-63H,2-3,5-7,12-14H2,(H,49,64)(H,51,53,54)(H2,50,52,55,56,57)/t17-,23-,24-,25-,27-,28-,34+/m1/s1
InChIKeyYHVWBALOSZNNHJ-MCGNBBCLSA-N
XLogP3.31
TPSA274.47 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.82
LogP ≤ 53.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze 1-[4-[(2R,4S)-4-cyano-1-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonyl]pyrrolidin-2-yl]-2,5-difluorophenyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[[5-fluoro-2-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,4S)-4-cyano-1-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonyl]pyrrolidin-2-yl]-2,5-difluorophenyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[[5-fluoro-2-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 1-[4-[(2R,4S)-4-cyano-1-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonyl]pyrrolidin-2-yl]-2,5-difluorophenyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[[5-fluoro-2-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 135208496) is 1-[4-[(2R,4S)-4-cyano-1-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonyl]pyrrolidin-2-yl]-2,5-difluorophenyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[[5-fluoro-2-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 1-[4-[(2R,4S)-4-cyano-1-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonyl]pyrrolidin-2-yl]-2,5-difluorophenyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[[5-fluoro-2-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 1-[4-[(2R,4S)-4-cyano-1-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonyl]pyrrolidin-2-yl]-2,5-difluorophenyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[[5-fluoro-2-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is N#C[C@H]1C[C@H](c2cc(F)c(-n3nc(C(=O)NCc4cc(F)ccc4OC(F)(F)F)c4c(N[C@@H]5CC[C@@H](O)[C@H]5O)ncnc43)cc2F)N(C(=O)c2[nH]nc3ncnc(N[C@@H]4COCC[C@H]4O)c23)C1.
What is the InChIKey of 1-[4-[(2R,4S)-4-cyano-1-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonyl]pyrrolidin-2-yl]-2,5-difluorophenyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[[5-fluoro-2-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is YHVWBALOSZNNHJ-MCGNBBCLSA-N. The full InChI is InChI=1S/C41H37F6N13O7/c42-19-1-4-29(67-41(45,46)47)18(8-19)12-49-39(64)32-31-36(54-23-2-3-28(62)34(23)63)51-16-53-38(31)60(58-32)26-10-21(43)20(9-22(26)44)25-7-17(11-48)13-59(25)40(65)33-30-35(50-15-52-37(30)57-56-33)55-24-14-66-6-5-27(24)61/h1,4,8-10,15-17,23-25,27-28,34,61-63H,2-3,5-7,12-14H2,(H,49,64)(H,51,53,54)(H2,50,52,55,56,57)/t17-,23-,24-,25-,27-,28-,34+/m1/s1.
What are the key properties of 1-[4-[(2R,4S)-4-cyano-1-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonyl]pyrrolidin-2-yl]-2,5-difluorophenyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[[5-fluoro-2-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
1-[4-[(2R,4S)-4-cyano-1-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonyl]pyrrolidin-2-yl]-2,5-difluorophenyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[[5-fluoro-2-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 937.82 g/mol, XLogP of 3.31, 11 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,4S)-4-cyano-1-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonyl]pyrrolidin-2-yl]-2,5-difluorophenyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[[5-fluoro-2-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 135208496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).