N-[amino-[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]-oxo-λ6-sulfanylidene]-2-[3-(3-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide

C22H24FN7O3S — CID 146613838

IUPACN-[amino-[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]-oxo-λ6-sulfanylidene]-2-[3-(3-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide
SMILESCNC1COc2cc(S(N)(=O)=NC(=O)Cc3c(-c4ccncc4F)cnc4c3CCC4)nn2C1
InChIInChI=1S/C22H24FN7O3S/c1-25-13-11-30-22(33-12-13)8-21(28-30)34(24,32)29-20(31)7-16-15-3-2-4-19(15)27-9-17(16)14-5-6-26-10-18(14)23/h5-6,8-10,13,25H,2-4,7,11-12H2,1H3,(H2,24,29,31,32)
InChIKeyOPERFLCQSNOSGM-UHFFFAOYSA-N
MW485.55 g/mol
LogP1.42
Rot. Bonds5

About N-[amino-[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]-oxo-λ6-sulfanylidene]-2-[3-(3-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide

N-[amino-[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]-oxo-λ6-sulfanylidene]-2-[3-(3-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide (PubChem CID 146613838) has the molecular formula C22H24FN7O3S and a molecular weight of 485.55 g/mol. Its IUPAC name is N-[amino-[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]-oxo-λ6-sulfanylidene]-2-[3-(3-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide.

Molecular Properties

Compound NameN-[amino-[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]-oxo-λ6-sulfanylidene]-2-[3-(3-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide
PubChem CID146613838
Molecular FormulaC22H24FN7O3S
Molecular Weight485.55 g/mol
Exact Mass485.16
IUPAC NameN-[amino-[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]-oxo-λ6-sulfanylidene]-2-[3-(3-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide
SMILESCNC1COc2cc(S(N)(=O)=NC(=O)Cc3c(-c4ccncc4F)cnc4c3CCC4)nn2C1
InChIInChI=1S/C22H24FN7O3S/c1-25-13-11-30-22(33-12-13)8-21(28-30)34(24,32)29-20(31)7-16-15-3-2-4-19(15)27-9-17(16)14-5-6-26-10-18(14)23/h5-6,8-10,13,25H,2-4,7,11-12H2,1H3,(H2,24,29,31,32)
InChIKeyOPERFLCQSNOSGM-UHFFFAOYSA-N
XLogP1.42
TPSA137.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[amino-[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]-oxo-λ6-sulfanylidene]-2-[3-(3-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]-oxo-λ6-sulfanylidene]-2-[3-(3-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide?
The IUPAC name of N-[amino-[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]-oxo-λ6-sulfanylidene]-2-[3-(3-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide (CID 146613838) is N-[amino-[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]-oxo-λ6-sulfanylidene]-2-[3-(3-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide.
What is the SMILES notation for N-[amino-[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]-oxo-λ6-sulfanylidene]-2-[3-(3-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide?
The canonical SMILES for N-[amino-[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]-oxo-λ6-sulfanylidene]-2-[3-(3-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide is CNC1COc2cc(S(N)(=O)=NC(=O)Cc3c(-c4ccncc4F)cnc4c3CCC4)nn2C1.
What is the InChIKey of N-[amino-[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]-oxo-λ6-sulfanylidene]-2-[3-(3-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide?
The InChIKey is OPERFLCQSNOSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O3S/c1-25-13-11-30-22(33-12-13)8-21(28-30)34(24,32)29-20(31)7-16-15-3-2-4-19(15)27-9-17(16)14-5-6-26-10-18(14)23/h5-6,8-10,13,25H,2-4,7,11-12H2,1H3,(H2,24,29,31,32).
What are the key properties of N-[amino-[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]-oxo-λ6-sulfanylidene]-2-[3-(3-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide?
N-[amino-[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]-oxo-λ6-sulfanylidene]-2-[3-(3-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide has a molecular weight of 485.55 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]-oxo-λ6-sulfanylidene]-2-[3-(3-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide is sourced from PubChem (CID 146613838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).