N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carbohydrazide

C30H27FN10O — CID 137054252

IUPACN-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carbohydrazide
SMILESCN1CCC(C(=O)N(N)c2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7cccc(F)c7)cncc6[nH]5)c4c3)c2)CC1
InChIInChI=1S/C30H27FN10O/c1-40-7-5-17(6-8-40)30(42)41(32)22-10-19(12-33-14-22)20-11-23-27(38-39-28(23)35-13-20)29-36-25-16-34-15-24(26(25)37-29)18-3-2-4-21(31)9-18/h2-4,9-17H,5-8,32H2,1H3,(H,36,37)(H,35,38,39)
InChIKeyPAXINPVSOYBGDI-UHFFFAOYSA-N
MW562.61 g/mol
LogP4.31
Rot. Bonds5

About N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carbohydrazide

N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carbohydrazide (PubChem CID 137054252) has the molecular formula C30H27FN10O and a molecular weight of 562.61 g/mol. Its IUPAC name is N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carbohydrazide.

Molecular Properties

Compound NameN-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carbohydrazide
PubChem CID137054252
Molecular FormulaC30H27FN10O
Molecular Weight562.61 g/mol
Exact Mass562.24
IUPAC NameN-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carbohydrazide
SMILESCN1CCC(C(=O)N(N)c2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7cccc(F)c7)cncc6[nH]5)c4c3)c2)CC1
InChIInChI=1S/C30H27FN10O/c1-40-7-5-17(6-8-40)30(42)41(32)22-10-19(12-33-14-22)20-11-23-27(38-39-28(23)35-13-20)29-36-25-16-34-15-24(26(25)37-29)18-3-2-4-21(31)9-18/h2-4,9-17H,5-8,32H2,1H3,(H,36,37)(H,35,38,39)
InChIKeyPAXINPVSOYBGDI-UHFFFAOYSA-N
XLogP4.31
TPSA145.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.61
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carbohydrazide?
The IUPAC name of N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carbohydrazide (CID 137054252) is N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carbohydrazide.
What is the SMILES notation for N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carbohydrazide?
The canonical SMILES for N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carbohydrazide is CN1CCC(C(=O)N(N)c2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7cccc(F)c7)cncc6[nH]5)c4c3)c2)CC1.
What is the InChIKey of N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carbohydrazide?
The InChIKey is PAXINPVSOYBGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN10O/c1-40-7-5-17(6-8-40)30(42)41(32)22-10-19(12-33-14-22)20-11-23-27(38-39-28(23)35-13-20)29-36-25-16-34-15-24(26(25)37-29)18-3-2-4-21(31)9-18/h2-4,9-17H,5-8,32H2,1H3,(H,36,37)(H,35,38,39).
What are the key properties of N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carbohydrazide?
N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carbohydrazide has a molecular weight of 562.61 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carbohydrazide is sourced from PubChem (CID 137054252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).