5-[6-(difluoromethyl)-5-[1-imino-3-(methylamino)propan-2-yl]-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

C25H36F2N8O — CID 162618028

IUPAC5-[6-(difluoromethyl)-5-[1-imino-3-(methylamino)propan-2-yl]-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C/C(CNC)c1cc2c(cc1C(F)F)N(/C(=N/[H])C1=C(NC3CCNC3)CCN(C(=O)NC)C1)CC2
InChIInChI=1S/C25H36F2N8O/c1-30-12-16(11-28)18-9-15-4-8-35(22(15)10-19(18)23(26)27)24(29)20-14-34(25(36)31-2)7-5-21(20)33-17-3-6-32-13-17/h9-11,16-17,23,28-30,32-33H,3-8,12-14H2,1-2H3,(H,31,36)/b28-11+,29-24+
InChIKeyDBMCLHLCFCJHBQ-XXJJEFQDSA-N
MW502.61 g/mol
LogP2.17
Rot. Bonds8

About 5-[6-(difluoromethyl)-5-[1-imino-3-(methylamino)propan-2-yl]-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

5-[6-(difluoromethyl)-5-[1-imino-3-(methylamino)propan-2-yl]-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 162618028) has the molecular formula C25H36F2N8O and a molecular weight of 502.61 g/mol. Its IUPAC name is 5-[6-(difluoromethyl)-5-[1-imino-3-(methylamino)propan-2-yl]-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name5-[6-(difluoromethyl)-5-[1-imino-3-(methylamino)propan-2-yl]-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID162618028
Molecular FormulaC25H36F2N8O
Molecular Weight502.61 g/mol
Exact Mass502.30
IUPAC Name5-[6-(difluoromethyl)-5-[1-imino-3-(methylamino)propan-2-yl]-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C/C(CNC)c1cc2c(cc1C(F)F)N(/C(=N/[H])C1=C(NC3CCNC3)CCN(C(=O)NC)C1)CC2
InChIInChI=1S/C25H36F2N8O/c1-30-12-16(11-28)18-9-15-4-8-35(22(15)10-19(18)23(26)27)24(29)20-14-34(25(36)31-2)7-5-21(20)33-17-3-6-32-13-17/h9-11,16-17,23,28-30,32-33H,3-8,12-14H2,1-2H3,(H,31,36)/b28-11+,29-24+
InChIKeyDBMCLHLCFCJHBQ-XXJJEFQDSA-N
XLogP2.17
TPSA119.37 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 52.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 5-[6-(difluoromethyl)-5-[1-imino-3-(methylamino)propan-2-yl]-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 5-[6-(difluoromethyl)-5-[1-imino-3-(methylamino)propan-2-yl]-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 162618028) is 5-[6-(difluoromethyl)-5-[1-imino-3-(methylamino)propan-2-yl]-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 5-[6-(difluoromethyl)-5-[1-imino-3-(methylamino)propan-2-yl]-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 5-[6-(difluoromethyl)-5-[1-imino-3-(methylamino)propan-2-yl]-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is [H]/N=C/C(CNC)c1cc2c(cc1C(F)F)N(/C(=N/[H])C1=C(NC3CCNC3)CCN(C(=O)NC)C1)CC2.
What is the InChIKey of 5-[6-(difluoromethyl)-5-[1-imino-3-(methylamino)propan-2-yl]-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is DBMCLHLCFCJHBQ-XXJJEFQDSA-N. The full InChI is InChI=1S/C25H36F2N8O/c1-30-12-16(11-28)18-9-15-4-8-35(22(15)10-19(18)23(26)27)24(29)20-14-34(25(36)31-2)7-5-21(20)33-17-3-6-32-13-17/h9-11,16-17,23,28-30,32-33H,3-8,12-14H2,1-2H3,(H,31,36)/b28-11+,29-24+.
What are the key properties of 5-[6-(difluoromethyl)-5-[1-imino-3-(methylamino)propan-2-yl]-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
5-[6-(difluoromethyl)-5-[1-imino-3-(methylamino)propan-2-yl]-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 502.61 g/mol, XLogP of 2.17, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(difluoromethyl)-5-[1-imino-3-(methylamino)propan-2-yl]-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 162618028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).