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

C24H29F2N7O3 — CID 71280634

IUPAC2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCN(C)CCCn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)c2cc(OC(F)F)ccc21
InChIInChI=1S/C24H29F2N7O3/c1-24(2,13-34)30-22(35)16-11-27-21-20(16)29-17(12-28-21)19-15-10-14(36-23(25)26)6-7-18(15)33(31-19)9-5-8-32(3)4/h6-7,10-12,23,34H,5,8-9,13H2,1-4H3,(H,27,28)(H,30,35)
InChIKeyCMIKJDRGVKWQER-UHFFFAOYSA-N
MW501.54 g/mol
LogP3.03
Rot. Bonds10

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

2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71280634) has the molecular formula C24H29F2N7O3 and a molecular weight of 501.54 g/mol. Its IUPAC name is 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71280634
Molecular FormulaC24H29F2N7O3
Molecular Weight501.54 g/mol
Exact Mass501.23
IUPAC Name2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCN(C)CCCn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)c2cc(OC(F)F)ccc21
InChIInChI=1S/C24H29F2N7O3/c1-24(2,13-34)30-22(35)16-11-27-21-20(16)29-17(12-28-21)19-15-10-14(36-23(25)26)6-7-18(15)33(31-19)9-5-8-32(3)4/h6-7,10-12,23,34H,5,8-9,13H2,1-4H3,(H,27,28)(H,30,35)
InChIKeyCMIKJDRGVKWQER-UHFFFAOYSA-N
XLogP3.03
TPSA121.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71280634) is 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-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-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CN(C)CCCn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)c2cc(OC(F)F)ccc21.
What is the InChIKey of 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is CMIKJDRGVKWQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N7O3/c1-24(2,13-34)30-22(35)16-11-27-21-20(16)29-17(12-28-21)19-15-10-14(36-23(25)26)6-7-18(15)33(31-19)9-5-8-32(3)4/h6-7,10-12,23,34H,5,8-9,13H2,1-4H3,(H,27,28)(H,30,35).
What are the key properties of 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 501.54 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71280634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).