(Z)-N-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-(methylamino)prop-2-enamide

C23H26ClFN6O2 — CID 170961073

IUPAC(Z)-N-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-(methylamino)prop-2-enamide
SMILESCN/C=C\C(=O)NCc1cc2c(-c3cc(Cl)cc(F)c3CC3CN(C)CCO3)ncnn2c1
InChIInChI=1S/C23H26ClFN6O2/c1-26-4-3-22(32)27-11-15-7-21-23(28-14-29-31(21)12-15)19-8-16(24)9-20(25)18(19)10-17-13-30(2)5-6-33-17/h3-4,7-9,12,14,17,26H,5-6,10-11,13H2,1-2H3,(H,27,32)/b4-3-
InChIKeyZPPCZKLIRGYAAK-ARJAWSKDSA-N
MW472.95 g/mol
LogP2.41
Rot. Bonds7

About (Z)-N-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-(methylamino)prop-2-enamide

(Z)-N-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-(methylamino)prop-2-enamide (PubChem CID 170961073) has the molecular formula C23H26ClFN6O2 and a molecular weight of 472.95 g/mol. Its IUPAC name is (Z)-N-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-(methylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-(methylamino)prop-2-enamide
PubChem CID170961073
Molecular FormulaC23H26ClFN6O2
Molecular Weight472.95 g/mol
Exact Mass472.18
IUPAC Name(Z)-N-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-(methylamino)prop-2-enamide
SMILESCN/C=C\C(=O)NCc1cc2c(-c3cc(Cl)cc(F)c3CC3CN(C)CCO3)ncnn2c1
InChIInChI=1S/C23H26ClFN6O2/c1-26-4-3-22(32)27-11-15-7-21-23(28-14-29-31(21)12-15)19-8-16(24)9-20(25)18(19)10-17-13-30(2)5-6-33-17/h3-4,7-9,12,14,17,26H,5-6,10-11,13H2,1-2H3,(H,27,32)/b4-3-
InChIKeyZPPCZKLIRGYAAK-ARJAWSKDSA-N
XLogP2.41
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-(methylamino)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-(methylamino)prop-2-enamide?
The IUPAC name of (Z)-N-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-(methylamino)prop-2-enamide (CID 170961073) is (Z)-N-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-(methylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-(methylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-(methylamino)prop-2-enamide is CN/C=C\C(=O)NCc1cc2c(-c3cc(Cl)cc(F)c3CC3CN(C)CCO3)ncnn2c1.
What is the InChIKey of (Z)-N-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-(methylamino)prop-2-enamide?
The InChIKey is ZPPCZKLIRGYAAK-ARJAWSKDSA-N. The full InChI is InChI=1S/C23H26ClFN6O2/c1-26-4-3-22(32)27-11-15-7-21-23(28-14-29-31(21)12-15)19-8-16(24)9-20(25)18(19)10-17-13-30(2)5-6-33-17/h3-4,7-9,12,14,17,26H,5-6,10-11,13H2,1-2H3,(H,27,32)/b4-3-.
What are the key properties of (Z)-N-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-(methylamino)prop-2-enamide?
(Z)-N-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-(methylamino)prop-2-enamide has a molecular weight of 472.95 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-(methylamino)prop-2-enamide is sourced from PubChem (CID 170961073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).