2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-ethyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C22H25F2N7O2 — CID 71279436

IUPAC2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-ethyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCCNC(=O)c1c[nH]c2ncc(-c3nn(CCCN(C)C)c4ccc(OC(F)F)cc34)nc12
InChIInChI=1S/C22H25F2N7O2/c1-4-25-21(32)15-11-26-20-19(15)28-16(12-27-20)18-14-10-13(33-22(23)24)6-7-17(14)31(29-18)9-5-8-30(2)3/h6-7,10-12,22H,4-5,8-9H2,1-3H3,(H,25,32)(H,26,27)
InChIKeyZSVQGVCXOAEHDY-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.28
Rot. Bonds9

About 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-ethyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-ethyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71279436) has the molecular formula C22H25F2N7O2 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-ethyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-ethyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71279436
Molecular FormulaC22H25F2N7O2
Molecular Weight457.49 g/mol
Exact Mass457.20
IUPAC Name2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-ethyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCCNC(=O)c1c[nH]c2ncc(-c3nn(CCCN(C)C)c4ccc(OC(F)F)cc34)nc12
InChIInChI=1S/C22H25F2N7O2/c1-4-25-21(32)15-11-26-20-19(15)28-16(12-27-20)18-14-10-13(33-22(23)24)6-7-17(14)31(29-18)9-5-8-30(2)3/h6-7,10-12,22H,4-5,8-9H2,1-3H3,(H,25,32)(H,26,27)
InChIKeyZSVQGVCXOAEHDY-UHFFFAOYSA-N
XLogP3.28
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-ethyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-ethyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71279436) is 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-ethyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-ethyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-ethyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CCNC(=O)c1c[nH]c2ncc(-c3nn(CCCN(C)C)c4ccc(OC(F)F)cc34)nc12.
What is the InChIKey of 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-ethyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is ZSVQGVCXOAEHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O2/c1-4-25-21(32)15-11-26-20-19(15)28-16(12-27-20)18-14-10-13(33-22(23)24)6-7-17(14)31(29-18)9-5-8-30(2)3/h6-7,10-12,22H,4-5,8-9H2,1-3H3,(H,25,32)(H,26,27).
What are the key properties of 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-ethyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-ethyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 457.49 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-ethyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71279436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).