1-[2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide

C21H23ClFN7O2 — CID 89066392

IUPAC1-[2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1nn(CC(=O)N2CCN(c3cc(OC)c(Cl)cc3F)C[C@@H]2C)c2ncccc12
InChIInChI=1S/C21H23ClFN7O2/c1-12-10-28(16-9-17(32-2)14(22)8-15(16)23)6-7-29(12)18(31)11-30-21-13(4-3-5-26-21)19(27-30)20(24)25/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H3,24,25)/t12-/m0/s1
InChIKeyQKDFDHVNFAFOKR-LBPRGKRZSA-N
MW459.91 g/mol
LogP2.25
Rot. Bonds5

About 1-[2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide

1-[2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide (PubChem CID 89066392) has the molecular formula C21H23ClFN7O2 and a molecular weight of 459.91 g/mol. Its IUPAC name is 1-[2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide.

Molecular Properties

Compound Name1-[2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide
PubChem CID89066392
Molecular FormulaC21H23ClFN7O2
Molecular Weight459.91 g/mol
Exact Mass459.16
IUPAC Name1-[2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1nn(CC(=O)N2CCN(c3cc(OC)c(Cl)cc3F)C[C@@H]2C)c2ncccc12
InChIInChI=1S/C21H23ClFN7O2/c1-12-10-28(16-9-17(32-2)14(22)8-15(16)23)6-7-29(12)18(31)11-30-21-13(4-3-5-26-21)19(27-30)20(24)25/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H3,24,25)/t12-/m0/s1
InChIKeyQKDFDHVNFAFOKR-LBPRGKRZSA-N
XLogP2.25
TPSA113.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Ccx-354
CID 135565361
Chmfl-egfr-202
CID 127264586
1-[(3R)-3-[4-amino-3-[3-chloro-4-[(3,4-difluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130201635
1-[(3S)-3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203320
(E)-1-[(3R)-3-[4-amino-3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 130203352
1-[(3R)-3-[4-amino-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203370
1-[(3R)-3-[4-amino-3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
CID 130203515
1-[(3R)-3-[4-amino-3-[4-(4-chloropyrimidin-2-yl)oxy-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 121471907
US11214563, Example 18
CID 155387040
US11214563, Example 17
CID 155387055
US11214563, Example 28
CID 155387061
2-(3-Aminopyrazolo[5,4-b]pyridin-1-yl)-1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]ethanol
CID 68556936

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide?
The IUPAC name of 1-[2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide (CID 89066392) is 1-[2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide.
What is the SMILES notation for 1-[2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide?
The canonical SMILES for 1-[2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide is [H]/N=C(\N)c1nn(CC(=O)N2CCN(c3cc(OC)c(Cl)cc3F)C[C@@H]2C)c2ncccc12.
What is the InChIKey of 1-[2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide?
The InChIKey is QKDFDHVNFAFOKR-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23ClFN7O2/c1-12-10-28(16-9-17(32-2)14(22)8-15(16)23)6-7-29(12)18(31)11-30-21-13(4-3-5-26-21)19(27-30)20(24)25/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H3,24,25)/t12-/m0/s1.
What are the key properties of 1-[2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide?
1-[2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide has a molecular weight of 459.91 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide is sourced from PubChem (CID 89066392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).