(2S)-2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide

C25H21ClN6O2 — CID 126492096

IUPAC(2S)-2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide
SMILESCO[C@H](C(=O)Nc1ccc(-c2ncnn3cc(-c4cnn(C)c4)cc23)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN6O2/c1-31-13-19(12-28-31)18-11-22-23(27-15-29-32(22)14-18)16-5-9-21(10-6-16)30-25(33)24(34-2)17-3-7-20(26)8-4-17/h3-15,24H,1-2H3,(H,30,33)/t24-/m0/s1
InChIKeyDTIKCOANZJDNPO-DEOSSOPVSA-N
MW472.94 g/mol
LogP4.78
Rot. Bonds6

About (2S)-2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide

(2S)-2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide (PubChem CID 126492096) has the molecular formula C25H21ClN6O2 and a molecular weight of 472.94 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide
PubChem CID126492096
Molecular FormulaC25H21ClN6O2
Molecular Weight472.94 g/mol
Exact Mass472.14
IUPAC Name(2S)-2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide
SMILESCO[C@H](C(=O)Nc1ccc(-c2ncnn3cc(-c4cnn(C)c4)cc23)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN6O2/c1-31-13-19(12-28-31)18-11-22-23(27-15-29-32(22)14-18)16-5-9-21(10-6-16)30-25(33)24(34-2)17-3-7-20(26)8-4-17/h3-15,24H,1-2H3,(H,30,33)/t24-/m0/s1
InChIKeyDTIKCOANZJDNPO-DEOSSOPVSA-N
XLogP4.78
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide with MolForge

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Related Compounds

US9815842, Example 49
CID 118540157
US11618753, Example 177
CID 155251644
N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696929
2-(2,4-dichlorophenyl)-2-hydroxy-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide
CID 118698041
N-[1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]ethyl]-N-methylcyclohexanecarboxamide
CID 163259880
(2S)-3,3,3-trifluoro-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylpropan-1-one
CID 58532662
(2R)-3,3,3-trifluoro-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylpropan-1-one
CID 58532667
3,3,3-trifluoro-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylpropan-1-one
CID 90974424
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-methoxypropyl]-2-methylpyridine-3-carboxamide
CID 155251647
N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-1-methoxy-N-methylcyclohexane-1-carboxamide
CID 163259803
4-chloro-N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]benzamide
CID 172561623
(2S)-1-[4-[4-amino-5-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
CID 172707216

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide (CID 126492096) is (2S)-2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide is CO[C@H](C(=O)Nc1ccc(-c2ncnn3cc(-c4cnn(C)c4)cc23)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide?
The InChIKey is DTIKCOANZJDNPO-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H21ClN6O2/c1-31-13-19(12-28-31)18-11-22-23(27-15-29-32(22)14-18)16-5-9-21(10-6-16)30-25(33)24(34-2)17-3-7-20(26)8-4-17/h3-15,24H,1-2H3,(H,30,33)/t24-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide?
(2S)-2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide has a molecular weight of 472.94 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-2-methoxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide is sourced from PubChem (CID 126492096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).