N-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide

C21H25ClFN5O — CID 11154302

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(N[C@@H](C)C(C)C)c(C(=O)NCc3c(F)cccc3Cl)cnc21
InChIInChI=1S/C21H25ClFN5O/c1-5-28-20-15(11-26-28)19(27-13(4)12(2)3)16(10-24-20)21(29)25-9-14-17(22)7-6-8-18(14)23/h6-8,10-13H,5,9H2,1-4H3,(H,24,27)(H,25,29)/t13-/m0/s1
InChIKeyLYUZBVHMNKXFDM-ZDUSSCGKSA-N
MW417.92 g/mol
LogP4.63
Rot. Bonds7

About N-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide

N-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 11154302) has the molecular formula C21H25ClFN5O and a molecular weight of 417.92 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID11154302
Molecular FormulaC21H25ClFN5O
Molecular Weight417.92 g/mol
Exact Mass417.17
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(N[C@@H](C)C(C)C)c(C(=O)NCc3c(F)cccc3Cl)cnc21
InChIInChI=1S/C21H25ClFN5O/c1-5-28-20-15(11-26-28)19(27-13(4)12(2)3)16(10-24-20)21(29)25-9-14-17(22)7-6-8-18(14)23/h6-8,10-13H,5,9H2,1-4H3,(H,24,27)(H,25,29)/t13-/m0/s1
InChIKeyLYUZBVHMNKXFDM-ZDUSSCGKSA-N
XLogP4.63
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 11154302) is N-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(N[C@@H](C)C(C)C)c(C(=O)NCc3c(F)cccc3Cl)cnc21.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is LYUZBVHMNKXFDM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25ClFN5O/c1-5-28-20-15(11-26-28)19(27-13(4)12(2)3)16(10-24-20)21(29)25-9-14-17(22)7-6-8-18(14)23/h6-8,10-13H,5,9H2,1-4H3,(H,24,27)(H,25,29)/t13-/m0/s1.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
N-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 417.92 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 11154302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).