3-amino-N-[2-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C22H21FN6OS — CID 155563678

IUPAC3-amino-N-[2-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)NCCc3ccc(-n4ncc5c4CNC5)cc3F)sc2n1
InChIInChI=1S/C22H21FN6OS/c1-12-2-5-16-19(24)20(31-22(16)28-12)21(30)26-7-6-13-3-4-15(8-17(13)23)29-18-11-25-9-14(18)10-27-29/h2-5,8,10,25H,6-7,9,11,24H2,1H3,(H,26,30)
InChIKeyMWMYFKMTFGVTJT-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.09
Rot. Bonds5

About 3-amino-N-[2-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[2-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 155563678) has the molecular formula C22H21FN6OS and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-amino-N-[2-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID155563678
Molecular FormulaC22H21FN6OS
Molecular Weight436.52 g/mol
Exact Mass436.15
IUPAC Name3-amino-N-[2-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)NCCc3ccc(-n4ncc5c4CNC5)cc3F)sc2n1
InChIInChI=1S/C22H21FN6OS/c1-12-2-5-16-19(24)20(31-22(16)28-12)21(30)26-7-6-13-3-4-15(8-17(13)23)29-18-11-25-9-14(18)10-27-29/h2-5,8,10,25H,6-7,9,11,24H2,1H3,(H,26,30)
InChIKeyMWMYFKMTFGVTJT-UHFFFAOYSA-N
XLogP3.09
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-amino-N-[2-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 155563678) is 3-amino-N-[2-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(N)c(C(=O)NCCc3ccc(-n4ncc5c4CNC5)cc3F)sc2n1.
What is the InChIKey of 3-amino-N-[2-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is MWMYFKMTFGVTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6OS/c1-12-2-5-16-19(24)20(31-22(16)28-12)21(30)26-7-6-13-3-4-15(8-17(13)23)29-18-11-25-9-14(18)10-27-29/h2-5,8,10,25H,6-7,9,11,24H2,1H3,(H,26,30).
What are the key properties of 3-amino-N-[2-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 155563678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).