N-[2-[2-[2,5-difluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid

C29H32F5N7O5S — CID 56945960

IUPACN-[2-[2-[2,5-difluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESC[C@H](O)CN1CCN(c2cc(F)c(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31F2N7O3S.C2HF3O2/c1-18(37)17-34-10-12-35(13-11-34)26-15-21(28)23(14-22(26)29)31-27-30-16-19-8-9-25(36(19)32-27)20-6-4-5-7-24(20)33(2)40(3,38)39;3-2(4,5)1(6)7/h4-9,14-16,18,37H,10-13,17H2,1-3H3,(H,31,32);(H,6,7)/t18-;/m0./s1
InChIKeyMKEYFVIKTZSNIB-FERBBOLQSA-N
MW685.68 g/mol
LogP3.95
Rot. Bonds8

About N-[2-[2-[2,5-difluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid

N-[2-[2-[2,5-difluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 56945960) has the molecular formula C29H32F5N7O5S and a molecular weight of 685.68 g/mol. Its IUPAC name is N-[2-[2-[2,5-difluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[2-[2,5-difluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID56945960
Molecular FormulaC29H32F5N7O5S
Molecular Weight685.68 g/mol
Exact Mass685.21
IUPAC NameN-[2-[2-[2,5-difluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESC[C@H](O)CN1CCN(c2cc(F)c(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31F2N7O3S.C2HF3O2/c1-18(37)17-34-10-12-35(13-11-34)26-15-21(28)23(14-22(26)29)31-27-30-16-19-8-9-25(36(19)32-27)20-6-4-5-7-24(20)33(2)40(3,38)39;3-2(4,5)1(6)7/h4-9,14-16,18,37H,10-13,17H2,1-3H3,(H,31,32);(H,6,7)/t18-;/m0./s1
InChIKeyMKEYFVIKTZSNIB-FERBBOLQSA-N
XLogP3.95
TPSA143.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.68
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[2-[2-[2,5-difluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2,5-difluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[2-[2,5-difluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid (CID 56945960) is N-[2-[2-[2,5-difluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[2-[2,5-difluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[2-[2,5-difluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid is C[C@H](O)CN1CCN(c2cc(F)c(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2F)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[2-[2,5-difluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is MKEYFVIKTZSNIB-FERBBOLQSA-N. The full InChI is InChI=1S/C27H31F2N7O3S.C2HF3O2/c1-18(37)17-34-10-12-35(13-11-34)26-15-21(28)23(14-22(26)29)31-27-30-16-19-8-9-25(36(19)32-27)20-6-4-5-7-24(20)33(2)40(3,38)39;3-2(4,5)1(6)7/h4-9,14-16,18,37H,10-13,17H2,1-3H3,(H,31,32);(H,6,7)/t18-;/m0./s1.
What are the key properties of N-[2-[2-[2,5-difluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid?
N-[2-[2-[2,5-difluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 685.68 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2,5-difluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56945960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).