N-[2-[[5-(3,3-difluorobutoxy)-4-methyl-2-pyridinyl]methyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-oxazole-5-carboxamide

C22H21F2N5O4 — CID 130390077

IUPACN-[2-[[5-(3,3-difluorobutoxy)-4-methyl-2-pyridinyl]methyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-oxazole-5-carboxamide
SMILESCc1cc(CN2Cc3c(ccnc3NC(=O)c3cnco3)C2=O)ncc1OCCC(C)(F)F
InChIInChI=1S/C22H21F2N5O4/c1-13-7-14(27-9-17(13)32-6-4-22(2,23)24)10-29-11-16-15(21(29)31)3-5-26-19(16)28-20(30)18-8-25-12-33-18/h3,5,7-9,12H,4,6,10-11H2,1-2H3,(H,26,28,30)
InChIKeyYXWUMRLFJFIMMT-UHFFFAOYSA-N
MW457.44 g/mol
LogP3.61
Rot. Bonds8

About N-[2-[[5-(3,3-difluorobutoxy)-4-methyl-2-pyridinyl]methyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-oxazole-5-carboxamide

N-[2-[[5-(3,3-difluorobutoxy)-4-methyl-2-pyridinyl]methyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-oxazole-5-carboxamide (PubChem CID 130390077) has the molecular formula C22H21F2N5O4 and a molecular weight of 457.44 g/mol. Its IUPAC name is N-[2-[[5-(3,3-difluorobutoxy)-4-methyl-2-pyridinyl]methyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[5-(3,3-difluorobutoxy)-4-methyl-2-pyridinyl]methyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-oxazole-5-carboxamide
PubChem CID130390077
Molecular FormulaC22H21F2N5O4
Molecular Weight457.44 g/mol
Exact Mass457.16
IUPAC NameN-[2-[[5-(3,3-difluorobutoxy)-4-methyl-2-pyridinyl]methyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-oxazole-5-carboxamide
SMILESCc1cc(CN2Cc3c(ccnc3NC(=O)c3cnco3)C2=O)ncc1OCCC(C)(F)F
InChIInChI=1S/C22H21F2N5O4/c1-13-7-14(27-9-17(13)32-6-4-22(2,23)24)10-29-11-16-15(21(29)31)3-5-26-19(16)28-20(30)18-8-25-12-33-18/h3,5,7-9,12H,4,6,10-11H2,1-2H3,(H,26,28,30)
InChIKeyYXWUMRLFJFIMMT-UHFFFAOYSA-N
XLogP3.61
TPSA110.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[[5-(3,3-difluorobutoxy)-4-methyl-2-pyridinyl]methyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(3,3-difluorobutoxy)-4-methyl-2-pyridinyl]methyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[2-[[5-(3,3-difluorobutoxy)-4-methyl-2-pyridinyl]methyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-oxazole-5-carboxamide (CID 130390077) is N-[2-[[5-(3,3-difluorobutoxy)-4-methyl-2-pyridinyl]methyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[2-[[5-(3,3-difluorobutoxy)-4-methyl-2-pyridinyl]methyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[2-[[5-(3,3-difluorobutoxy)-4-methyl-2-pyridinyl]methyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-oxazole-5-carboxamide is Cc1cc(CN2Cc3c(ccnc3NC(=O)c3cnco3)C2=O)ncc1OCCC(C)(F)F.
What is the InChIKey of N-[2-[[5-(3,3-difluorobutoxy)-4-methyl-2-pyridinyl]methyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-oxazole-5-carboxamide?
The InChIKey is YXWUMRLFJFIMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O4/c1-13-7-14(27-9-17(13)32-6-4-22(2,23)24)10-29-11-16-15(21(29)31)3-5-26-19(16)28-20(30)18-8-25-12-33-18/h3,5,7-9,12H,4,6,10-11H2,1-2H3,(H,26,28,30).
What are the key properties of N-[2-[[5-(3,3-difluorobutoxy)-4-methyl-2-pyridinyl]methyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-oxazole-5-carboxamide?
N-[2-[[5-(3,3-difluorobutoxy)-4-methyl-2-pyridinyl]methyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-oxazole-5-carboxamide has a molecular weight of 457.44 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(3,3-difluorobutoxy)-4-methyl-2-pyridinyl]methyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 130390077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).