2-[5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C23H29F2N7O2 — CID 123509720

IUPAC2-[5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILES[H]/N=C(\c1cnc2[nH]cc(C(=O)NC(C)C)c2n1)c1cc(OC(F)F)ccc1NCCCN(C)C
InChIInChI=1S/C23H29F2N7O2/c1-13(2)30-22(33)16-11-28-21-20(16)31-18(12-29-21)19(26)15-10-14(34-23(24)25)6-7-17(15)27-8-5-9-32(3)4/h6-7,10-13,23,26-27H,5,8-9H2,1-4H3,(H,28,29)(H,30,33)/b26-19-
InChIKeyGEIHGBZTHSHKDN-XHPQRKPJSA-N
MW473.53 g/mol
LogP3.48
Rot. Bonds11

About 2-[5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 123509720) has the molecular formula C23H29F2N7O2 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID123509720
Molecular FormulaC23H29F2N7O2
Molecular Weight473.53 g/mol
Exact Mass473.24
IUPAC Name2-[5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILES[H]/N=C(\c1cnc2[nH]cc(C(=O)NC(C)C)c2n1)c1cc(OC(F)F)ccc1NCCCN(C)C
InChIInChI=1S/C23H29F2N7O2/c1-13(2)30-22(33)16-11-28-21-20(16)31-18(12-29-21)19(26)15-10-14(34-23(24)25)6-7-17(15)27-8-5-9-32(3)4/h6-7,10-13,23,26-27H,5,8-9H2,1-4H3,(H,28,29)(H,30,33)/b26-19-
InChIKeyGEIHGBZTHSHKDN-XHPQRKPJSA-N
XLogP3.48
TPSA119.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 123509720) is 2-[5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is [H]/N=C(\c1cnc2[nH]cc(C(=O)NC(C)C)c2n1)c1cc(OC(F)F)ccc1NCCCN(C)C.
What is the InChIKey of 2-[5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is GEIHGBZTHSHKDN-XHPQRKPJSA-N. The full InChI is InChI=1S/C23H29F2N7O2/c1-13(2)30-22(33)16-11-28-21-20(16)31-18(12-29-21)19(26)15-10-14(34-23(24)25)6-7-17(15)27-8-5-9-32(3)4/h6-7,10-13,23,26-27H,5,8-9H2,1-4H3,(H,28,29)(H,30,33)/b26-19-.
What are the key properties of 2-[5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 473.53 g/mol, XLogP of 3.48, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 123509720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).