3-(azetidin-3-ylamino)-4-[6-(difluoromethyl)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-2,5-dihydropyrrole-1-carboxamide

C23H30F2N8O — CID 162617974

IUPAC3-(azetidin-3-ylamino)-4-[6-(difluoromethyl)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-2,5-dihydropyrrole-1-carboxamide
SMILES[H]/N=C(\C1=C(NC2CNC2)CN(C(=O)NC)C1)N1CCc2cc(C3=CN(C)NC3)c(C(F)F)cc21
InChIInChI=1S/C23H30F2N8O/c1-27-23(34)32-11-18(19(12-32)30-15-8-28-9-15)22(26)33-4-3-13-5-16(14-7-29-31(2)10-14)17(21(24)25)6-20(13)33/h5-6,10,15,21,26,28-30H,3-4,7-9,11-12H2,1-2H3,(H,27,34)/b26-22+
InChIKeyGXZSAAHVHPFBBQ-XTCLZLMSSA-N
MW472.54 g/mol
LogP1.23
Rot. Bonds5

About 3-(azetidin-3-ylamino)-4-[6-(difluoromethyl)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-2,5-dihydropyrrole-1-carboxamide

3-(azetidin-3-ylamino)-4-[6-(difluoromethyl)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-2,5-dihydropyrrole-1-carboxamide (PubChem CID 162617974) has the molecular formula C23H30F2N8O and a molecular weight of 472.54 g/mol. Its IUPAC name is 3-(azetidin-3-ylamino)-4-[6-(difluoromethyl)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-2,5-dihydropyrrole-1-carboxamide.

Molecular Properties

Compound Name3-(azetidin-3-ylamino)-4-[6-(difluoromethyl)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-2,5-dihydropyrrole-1-carboxamide
PubChem CID162617974
Molecular FormulaC23H30F2N8O
Molecular Weight472.54 g/mol
Exact Mass472.25
IUPAC Name3-(azetidin-3-ylamino)-4-[6-(difluoromethyl)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-2,5-dihydropyrrole-1-carboxamide
SMILES[H]/N=C(\C1=C(NC2CNC2)CN(C(=O)NC)C1)N1CCc2cc(C3=CN(C)NC3)c(C(F)F)cc21
InChIInChI=1S/C23H30F2N8O/c1-27-23(34)32-11-18(19(12-32)30-15-8-28-9-15)22(26)33-4-3-13-5-16(14-7-29-31(2)10-14)17(21(24)25)6-20(13)33/h5-6,10,15,21,26,28-30H,3-4,7-9,11-12H2,1-2H3,(H,27,34)/b26-22+
InChIKeyGXZSAAHVHPFBBQ-XTCLZLMSSA-N
XLogP1.23
TPSA98.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 51.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-ylamino)-4-[6-(difluoromethyl)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-2,5-dihydropyrrole-1-carboxamide?
The IUPAC name of 3-(azetidin-3-ylamino)-4-[6-(difluoromethyl)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-2,5-dihydropyrrole-1-carboxamide (CID 162617974) is 3-(azetidin-3-ylamino)-4-[6-(difluoromethyl)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-2,5-dihydropyrrole-1-carboxamide.
What is the SMILES notation for 3-(azetidin-3-ylamino)-4-[6-(difluoromethyl)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-2,5-dihydropyrrole-1-carboxamide?
The canonical SMILES for 3-(azetidin-3-ylamino)-4-[6-(difluoromethyl)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-2,5-dihydropyrrole-1-carboxamide is [H]/N=C(\C1=C(NC2CNC2)CN(C(=O)NC)C1)N1CCc2cc(C3=CN(C)NC3)c(C(F)F)cc21.
What is the InChIKey of 3-(azetidin-3-ylamino)-4-[6-(difluoromethyl)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-2,5-dihydropyrrole-1-carboxamide?
The InChIKey is GXZSAAHVHPFBBQ-XTCLZLMSSA-N. The full InChI is InChI=1S/C23H30F2N8O/c1-27-23(34)32-11-18(19(12-32)30-15-8-28-9-15)22(26)33-4-3-13-5-16(14-7-29-31(2)10-14)17(21(24)25)6-20(13)33/h5-6,10,15,21,26,28-30H,3-4,7-9,11-12H2,1-2H3,(H,27,34)/b26-22+.
What are the key properties of 3-(azetidin-3-ylamino)-4-[6-(difluoromethyl)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-2,5-dihydropyrrole-1-carboxamide?
3-(azetidin-3-ylamino)-4-[6-(difluoromethyl)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-2,5-dihydropyrrole-1-carboxamide has a molecular weight of 472.54 g/mol, XLogP of 1.23, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-ylamino)-4-[6-(difluoromethyl)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-2,5-dihydropyrrole-1-carboxamide is sourced from PubChem (CID 162617974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).