N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-1-fluoro-N-methylcyclobutane-1-carboxamide

C21H25FN6O — CID 164532273

IUPACN-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-1-fluoro-N-methylcyclobutane-1-carboxamide
SMILESCN(C(=O)C1(F)CCC1)c1cnc2nc(-c3n[nH]c4c3CCC(C)(C)C4)[nH]c2c1
InChIInChI=1S/C21H25FN6O/c1-20(2)8-5-13-15(10-20)26-27-16(13)18-24-14-9-12(11-23-17(14)25-18)28(3)19(29)21(22)6-4-7-21/h9,11H,4-8,10H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyVPLBBKRMCKOMIW-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.72
Rot. Bonds3

About N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-1-fluoro-N-methylcyclobutane-1-carboxamide

N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-1-fluoro-N-methylcyclobutane-1-carboxamide (PubChem CID 164532273) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-1-fluoro-N-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-1-fluoro-N-methylcyclobutane-1-carboxamide
PubChem CID164532273
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC NameN-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-1-fluoro-N-methylcyclobutane-1-carboxamide
SMILESCN(C(=O)C1(F)CCC1)c1cnc2nc(-c3n[nH]c4c3CCC(C)(C)C4)[nH]c2c1
InChIInChI=1S/C21H25FN6O/c1-20(2)8-5-13-15(10-20)26-27-16(13)18-24-14-9-12(11-23-17(14)25-18)28(3)19(29)21(22)6-4-7-21/h9,11H,4-8,10H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyVPLBBKRMCKOMIW-UHFFFAOYSA-N
XLogP3.72
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-1-fluoro-N-methylcyclobutane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-1-fluoro-N-methylcyclobutane-1-carboxamide?
The IUPAC name of N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-1-fluoro-N-methylcyclobutane-1-carboxamide (CID 164532273) is N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-1-fluoro-N-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-1-fluoro-N-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-1-fluoro-N-methylcyclobutane-1-carboxamide is CN(C(=O)C1(F)CCC1)c1cnc2nc(-c3n[nH]c4c3CCC(C)(C)C4)[nH]c2c1.
What is the InChIKey of N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-1-fluoro-N-methylcyclobutane-1-carboxamide?
The InChIKey is VPLBBKRMCKOMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-20(2)8-5-13-15(10-20)26-27-16(13)18-24-14-9-12(11-23-17(14)25-18)28(3)19(29)21(22)6-4-7-21/h9,11H,4-8,10H2,1-3H3,(H,26,27)(H,23,24,25).
What are the key properties of N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-1-fluoro-N-methylcyclobutane-1-carboxamide?
N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-1-fluoro-N-methylcyclobutane-1-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-1-fluoro-N-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 164532273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).