molecular hydrogen;3-[6-[(3S)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine

C58H59F9N18 — CID 157275597

IUPACmolecular hydrogen;3-[6-[(3S)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine
SMILESFC(F)(F)c1ccc(N2CCN[C@@H](c3ccccc3)C2)nc1-c1[nH]nc2ncccc12.NCC1CCCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.NCC1CCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC1.[H][H]
InChIInChI=1S/C22H19F3N6.2C18H19F3N6.H2/c23-22(24,25)16-8-9-18(28-20(16)19-15-7-4-10-27-21(15)30-29-19)31-12-11-26-17(13-31)14-5-2-1-3-6-14;19-18(20,21)13-5-6-14(27-8-2-3-11(9-22)10-27)24-16(13)15-12-4-1-7-23-17(12)26-25-15;19-18(20,21)13-3-4-14(27-8-5-11(10-22)6-9-27)24-16(13)15-12-2-1-7-23-17(12)26-25-15;/h1-10,17,26H,11-13H2,(H,27,29,30);1,4-7,11H,2-3,8-10,22H2,(H,23,25,26);1-4,7,11H,5-6,8-10,22H2,(H,23,25,26);1H/t17-;;;/m1.../s1
InChIKeyAZBDKFGBITWUDQ-NMRXSTGRSA-N
MW1179.22 g/mol
LogP10.86
Rot. Bonds9

About molecular hydrogen;3-[6-[(3S)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine

molecular hydrogen;3-[6-[(3S)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine (PubChem CID 157275597) has the molecular formula C58H59F9N18 and a molecular weight of 1179.22 g/mol. Its IUPAC name is molecular hydrogen;3-[6-[(3S)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine.

Molecular Properties

Compound Namemolecular hydrogen;3-[6-[(3S)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine
PubChem CID157275597
Molecular FormulaC58H59F9N18
Molecular Weight1179.22 g/mol
Exact Mass1178.50
IUPAC Namemolecular hydrogen;3-[6-[(3S)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine
SMILESFC(F)(F)c1ccc(N2CCN[C@@H](c3ccccc3)C2)nc1-c1[nH]nc2ncccc12.NCC1CCCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.NCC1CCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC1.[H][H]
InChIInChI=1S/C22H19F3N6.2C18H19F3N6.H2/c23-22(24,25)16-8-9-18(28-20(16)19-15-7-4-10-27-21(15)30-29-19)31-12-11-26-17(13-31)14-5-2-1-3-6-14;19-18(20,21)13-5-6-14(27-8-2-3-11(9-22)10-27)24-16(13)15-12-4-1-7-23-17(12)26-25-15;19-18(20,21)13-3-4-14(27-8-5-11(10-22)6-9-27)24-16(13)15-12-2-1-7-23-17(12)26-25-15;/h1-10,17,26H,11-13H2,(H,27,29,30);1,4-7,11H,2-3,8-10,22H2,(H,23,25,26);1-4,7,11H,5-6,8-10,22H2,(H,23,25,26);1H/t17-;;;/m1.../s1
InChIKeyAZBDKFGBITWUDQ-NMRXSTGRSA-N
XLogP10.86
TPSA237.17 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001179.22
LogP ≤ 510.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze molecular hydrogen;3-[6-[(3S)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine with MolForge

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Related Compounds

Ly-2584702
CID 25118925
CID 138105936
CID 138105936
1-{1-[4-(3-phenyl-5-pyrimidin-2-ylpyridin-2-yl)benzyl]piperidin-4-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11191934
1-[1-({4-[3-phenyl-5-(pyridin-2-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11249673
1-[1-({4-[3-phenyl-5-(1H-1,2,4-triazol-3-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11421183
N-methyl-6-phenyl-7-[4-({4-[5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenyl]pyrido[2,3-d]pyrimidin-2-amine
CID 11664023
7-(2,6-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 44187005
3-(1h-Indazol-4-yl)-7-(2-methyl-4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836427
7-(2-Fluoro-4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1h-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836539
7-(2,3-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836748
7-(2,5-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836749
3-(1H-indazol-4-yl)-2-(pyridin-4-yl)-7-(2,3,5,6-tetrafluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)pyrazolo[1,5-a]pyrimidine
CID 49836854

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;3-[6-[(3S)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine?
The IUPAC name of molecular hydrogen;3-[6-[(3S)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine (CID 157275597) is molecular hydrogen;3-[6-[(3S)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine.
What is the SMILES notation for molecular hydrogen;3-[6-[(3S)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine?
The canonical SMILES for molecular hydrogen;3-[6-[(3S)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine is FC(F)(F)c1ccc(N2CCN[C@@H](c3ccccc3)C2)nc1-c1[nH]nc2ncccc12.NCC1CCCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.NCC1CCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC1.[H][H].
What is the InChIKey of molecular hydrogen;3-[6-[(3S)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine?
The InChIKey is AZBDKFGBITWUDQ-NMRXSTGRSA-N. The full InChI is InChI=1S/C22H19F3N6.2C18H19F3N6.H2/c23-22(24,25)16-8-9-18(28-20(16)19-15-7-4-10-27-21(15)30-29-19)31-12-11-26-17(13-31)14-5-2-1-3-6-14;19-18(20,21)13-5-6-14(27-8-2-3-11(9-22)10-27)24-16(13)15-12-4-1-7-23-17(12)26-25-15;19-18(20,21)13-3-4-14(27-8-5-11(10-22)6-9-27)24-16(13)15-12-2-1-7-23-17(12)26-25-15;/h1-10,17,26H,11-13H2,(H,27,29,30);1,4-7,11H,2-3,8-10,22H2,(H,23,25,26);1-4,7,11H,5-6,8-10,22H2,(H,23,25,26);1H/t17-;;;/m1.../s1.
What are the key properties of molecular hydrogen;3-[6-[(3S)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine?
molecular hydrogen;3-[6-[(3S)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine has a molecular weight of 1179.22 g/mol, XLogP of 10.86, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;3-[6-[(3S)-3-phenylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanamine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine is sourced from PubChem (CID 157275597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).