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

C19H24ClFN8O2 — CID 145153385

IUPACN-(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
SMILESCC(=O)CF.Cn1cc(NC(=O)c2ccc3cnc(N4CCCNCC4)nn23)c(Cl)n1
InChIInChI=1S/C16H19ClN8O.C3H5FO/c1-23-10-12(14(17)21-23)20-15(26)13-4-3-11-9-19-16(22-25(11)13)24-7-2-5-18-6-8-24;1-3(5)2-4/h3-4,9-10,18H,2,5-8H2,1H3,(H,20,26);2H2,1H3
InChIKeyMCXOJRMKGJRQQS-UHFFFAOYSA-N
MW450.91 g/mol
LogP1.71
Rot. Bonds4

About 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

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 (PubChem CID 145153385) has the molecular formula C19H24ClFN8O2 and a molecular weight of 450.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID145153385
Molecular FormulaC19H24ClFN8O2
Molecular Weight450.91 g/mol
Exact Mass450.17
IUPAC NameN-(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
SMILESCC(=O)CF.Cn1cc(NC(=O)c2ccc3cnc(N4CCCNCC4)nn23)c(Cl)n1
InChIInChI=1S/C16H19ClN8O.C3H5FO/c1-23-10-12(14(17)21-23)20-15(26)13-4-3-11-9-19-16(22-25(11)13)24-7-2-5-18-6-8-24;1-3(5)2-4/h3-4,9-10,18H,2,5-8H2,1H3,(H,20,26);2H2,1H3
InChIKeyMCXOJRMKGJRQQS-UHFFFAOYSA-N
XLogP1.71
TPSA109.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.91
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122515137
2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515382
N-(3-bromo-1-methylpyrazol-4-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262275
2-(1,4-diazepan-1-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262278
N-(3-cyano-1-methylpyrazol-4-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262217
N-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]-2-[(3S)-2-prop-1-en-2-yl-4,7-diazaspiro[2.5]octan-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 145153432
N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263714
2-(1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515367
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
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-(4-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262242
N-(2-cyanophenyl)-2-(5,8-diazaspiro[2.6]nonan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263612

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)CF.Cn1cc(NC(=O)c2ccc3cnc(N4CCCNCC4)nn23)c(Cl)n1.
What is the InChIKey of 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?
The InChIKey is MCXOJRMKGJRQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN8O.C3H5FO/c1-23-10-12(14(17)21-23)20-15(26)13-4-3-11-9-19-16(22-25(11)13)24-7-2-5-18-6-8-24;1-3(5)2-4/h3-4,9-10,18H,2,5-8H2,1H3,(H,20,26);2H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 450.91 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145153385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).