N-(2-chlorophenyl)-2-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;ethane;fluoromethane

C21H26ClFN6O — CID 145153372

IUPACN-(2-chlorophenyl)-2-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;ethane;fluoromethane
SMILESCC.CF.O=C(Nc1ccccc1Cl)c1ccc2cnc(N3C[C@H]4CC3CN4)nn12
InChIInChI=1S/C18H17ClN6O.C2H6.CH3F/c19-14-3-1-2-4-15(14)22-17(26)16-6-5-12-8-21-18(23-25(12)16)24-10-11-7-13(24)9-20-11;2*1-2/h1-6,8,11,13,20H,7,9-10H2,(H,22,26);1-2H3;1H3/t11-,13?;;/m1../s1
InChIKeyZSKMEKFVMDZHSW-RFWFSLDPSA-N
MW432.93 g/mol
LogP3.80
Rot. Bonds3

About N-(2-chlorophenyl)-2-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;ethane;fluoromethane

N-(2-chlorophenyl)-2-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;ethane;fluoromethane (PubChem CID 145153372) has the molecular formula C21H26ClFN6O and a molecular weight of 432.93 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;ethane;fluoromethane.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;ethane;fluoromethane
PubChem CID145153372
Molecular FormulaC21H26ClFN6O
Molecular Weight432.93 g/mol
Exact Mass432.18
IUPAC NameN-(2-chlorophenyl)-2-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;ethane;fluoromethane
SMILESCC.CF.O=C(Nc1ccccc1Cl)c1ccc2cnc(N3C[C@H]4CC3CN4)nn12
InChIInChI=1S/C18H17ClN6O.C2H6.CH3F/c19-14-3-1-2-4-15(14)22-17(26)16-6-5-12-8-21-18(23-25(12)16)24-10-11-7-13(24)9-20-11;2*1-2/h1-6,8,11,13,20H,7,9-10H2,(H,22,26);1-2H3;1H3/t11-,13?;;/m1../s1
InChIKeyZSKMEKFVMDZHSW-RFWFSLDPSA-N
XLogP3.80
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2-chlorophenyl)-2-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;ethane;fluoromethane with MolForge

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Related Compounds

2-(3,6-diazabicyclo[3.2.1]octan-3-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263736
N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,6-diazabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263665
N-(2-chlorothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262286
N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;ethane;2-fluoro-2-methylpropane;methanol
CID 145153286
N-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253915
N-(3-chloro-1-methylpyrazol-4-yl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;1-fluoropropan-2-one
CID 145153385
N-[2-(methylamino)phenyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 169117953
N-(2-bromophenyl)-2-(methylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;1,1-difluorocyclohexane;ethane;fluoromethane;propan-2-one
CID 145153401
N-(2-chlorophenyl)-6-cyclopropyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide
CID 177231021
5-bromo-N-(2-chlorophenyl)pyrazine-2-carboxamide
CID 112520412
N-(2-chlorophenyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 46882706
2-(benzylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide
CID 109255455

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;ethane;fluoromethane?
The IUPAC name of N-(2-chlorophenyl)-2-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;ethane;fluoromethane (CID 145153372) is N-(2-chlorophenyl)-2-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;ethane;fluoromethane.
What is the SMILES notation for N-(2-chlorophenyl)-2-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;ethane;fluoromethane?
The canonical SMILES for N-(2-chlorophenyl)-2-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;ethane;fluoromethane is CC.CF.O=C(Nc1ccccc1Cl)c1ccc2cnc(N3C[C@H]4CC3CN4)nn12.
What is the InChIKey of N-(2-chlorophenyl)-2-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;ethane;fluoromethane?
The InChIKey is ZSKMEKFVMDZHSW-RFWFSLDPSA-N. The full InChI is InChI=1S/C18H17ClN6O.C2H6.CH3F/c19-14-3-1-2-4-15(14)22-17(26)16-6-5-12-8-21-18(23-25(12)16)24-10-11-7-13(24)9-20-11;2*1-2/h1-6,8,11,13,20H,7,9-10H2,(H,22,26);1-2H3;1H3/t11-,13?;;/m1../s1.
What are the key properties of N-(2-chlorophenyl)-2-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;ethane;fluoromethane?
N-(2-chlorophenyl)-2-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;ethane;fluoromethane has a molecular weight of 432.93 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;ethane;fluoromethane is sourced from PubChem (CID 145153372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).