[(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-(2-phenylpyrazolo[1,5-a]pyridine-3-carbonyl)pyrrolidin-3-yl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]methanone

C48H44F2N12O2 — CID 170977643

IUPAC[(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-(2-phenylpyrazolo[1,5-a]pyridine-3-carbonyl)pyrrolidin-3-yl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]methanone
SMILESC[C@@H]1CCCN(C(=O)c2c(-c3ccc(C4CC(CNc5ncc(F)cn5)N(C(=O)c5c(-c6ccccc6)nn6ccccc56)C4)cc3)nn3ccccc23)[C@@H]1CNc1ncc(F)cn1
InChIInChI=1S/C48H44F2N12O2/c1-30-10-9-19-59(40(30)28-56-48-53-25-36(50)26-54-48)45(63)41-38-13-5-7-20-61(38)58-44(41)33-17-15-31(16-18-33)34-22-37(27-55-47-51-23-35(49)24-52-47)60(29-34)46(64)42-39-14-6-8-21-62(39)57-43(42)32-11-3-2-4-12-32/h2-8,11-18,20-21,23-26,30,34,37,40H,9-10,19,22,27-29H2,1H3,(H,51,52,55)(H,53,54,56)/t30-,34?,37?,40-/m1/s1
InChIKeyVQJVEHKJNGVKNE-TUHIUMGHSA-N
MW858.96 g/mol
LogP7.64
Rot. Bonds11

About [(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-(2-phenylpyrazolo[1,5-a]pyridine-3-carbonyl)pyrrolidin-3-yl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]methanone

[(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-(2-phenylpyrazolo[1,5-a]pyridine-3-carbonyl)pyrrolidin-3-yl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]methanone (PubChem CID 170977643) has the molecular formula C48H44F2N12O2 and a molecular weight of 858.96 g/mol. Its IUPAC name is [(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-(2-phenylpyrazolo[1,5-a]pyridine-3-carbonyl)pyrrolidin-3-yl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-(2-phenylpyrazolo[1,5-a]pyridine-3-carbonyl)pyrrolidin-3-yl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]methanone
PubChem CID170977643
Molecular FormulaC48H44F2N12O2
Molecular Weight858.96 g/mol
Exact Mass858.37
IUPAC Name[(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-(2-phenylpyrazolo[1,5-a]pyridine-3-carbonyl)pyrrolidin-3-yl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]methanone
SMILESC[C@@H]1CCCN(C(=O)c2c(-c3ccc(C4CC(CNc5ncc(F)cn5)N(C(=O)c5c(-c6ccccc6)nn6ccccc56)C4)cc3)nn3ccccc23)[C@@H]1CNc1ncc(F)cn1
InChIInChI=1S/C48H44F2N12O2/c1-30-10-9-19-59(40(30)28-56-48-53-25-36(50)26-54-48)45(63)41-38-13-5-7-20-61(38)58-44(41)33-17-15-31(16-18-33)34-22-37(27-55-47-51-23-35(49)24-52-47)60(29-34)46(64)42-39-14-6-8-21-62(39)57-43(42)32-11-3-2-4-12-32/h2-8,11-18,20-21,23-26,30,34,37,40H,9-10,19,22,27-29H2,1H3,(H,51,52,55)(H,53,54,56)/t30-,34?,37?,40-/m1/s1
InChIKeyVQJVEHKJNGVKNE-TUHIUMGHSA-N
XLogP7.64
TPSA150.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.96
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-(2-phenylpyrazolo[1,5-a]pyridine-3-carbonyl)pyrrolidin-3-yl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]methanone with MolForge

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Related Compounds

3-[2-(cyclopropylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-N,N-dimethylpyrazolo[1,5-a]pyridine-6-carboxamide
CID 10112596
2,6-difluoro-N-[3-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44529245
2,6-difluoro-N-[3-[3-[2-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44529277
2,5-difluoro-N-[3-[3-[2-[3-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44529283
N-ethyl-4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]triazolo[4,5-c]pyridin-6-yl]-2,5-difluorobenzamide
CID 137651958
N-ethyl-4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]triazolo[4,5-c]pyridin-6-yl]-3-fluorobenzamide
CID 137656911
N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 168079772
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
CID 168281629
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 76903330
N-(6-(1-(1-(2-aminoacetyl)piperidin-4-yl)-2-cyclopropyl-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 90246264
2-fluoro-N-(6-(1-(1-(4-fluorobenzoyl)piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 118538641
N-(6-(2-cyclopropyl-4-(4-fluorophenyl)-1-(1-(pyridin-4-ylcarbamoyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118538771

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-(2-phenylpyrazolo[1,5-a]pyridine-3-carbonyl)pyrrolidin-3-yl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]methanone?
The IUPAC name of [(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-(2-phenylpyrazolo[1,5-a]pyridine-3-carbonyl)pyrrolidin-3-yl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]methanone (CID 170977643) is [(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-(2-phenylpyrazolo[1,5-a]pyridine-3-carbonyl)pyrrolidin-3-yl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]methanone.
What is the SMILES notation for [(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-(2-phenylpyrazolo[1,5-a]pyridine-3-carbonyl)pyrrolidin-3-yl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]methanone?
The canonical SMILES for [(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-(2-phenylpyrazolo[1,5-a]pyridine-3-carbonyl)pyrrolidin-3-yl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]methanone is C[C@@H]1CCCN(C(=O)c2c(-c3ccc(C4CC(CNc5ncc(F)cn5)N(C(=O)c5c(-c6ccccc6)nn6ccccc56)C4)cc3)nn3ccccc23)[C@@H]1CNc1ncc(F)cn1.
What is the InChIKey of [(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-(2-phenylpyrazolo[1,5-a]pyridine-3-carbonyl)pyrrolidin-3-yl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]methanone?
The InChIKey is VQJVEHKJNGVKNE-TUHIUMGHSA-N. The full InChI is InChI=1S/C48H44F2N12O2/c1-30-10-9-19-59(40(30)28-56-48-53-25-36(50)26-54-48)45(63)41-38-13-5-7-20-61(38)58-44(41)33-17-15-31(16-18-33)34-22-37(27-55-47-51-23-35(49)24-52-47)60(29-34)46(64)42-39-14-6-8-21-62(39)57-43(42)32-11-3-2-4-12-32/h2-8,11-18,20-21,23-26,30,34,37,40H,9-10,19,22,27-29H2,1H3,(H,51,52,55)(H,53,54,56)/t30-,34?,37?,40-/m1/s1.
What are the key properties of [(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-(2-phenylpyrazolo[1,5-a]pyridine-3-carbonyl)pyrrolidin-3-yl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]methanone?
[(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-(2-phenylpyrazolo[1,5-a]pyridine-3-carbonyl)pyrrolidin-3-yl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]methanone has a molecular weight of 858.96 g/mol, XLogP of 7.64, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-(2-phenylpyrazolo[1,5-a]pyridine-3-carbonyl)pyrrolidin-3-yl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]methanone is sourced from PubChem (CID 170977643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).