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

C27H31F2N7O3S — CID 46852969

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
SMILESC[C@H](O)CN1CCN(c2cc(F)c(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2F)CC1
InChIInChI=1S/C27H31F2N7O3S/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/h4-9,14-16,18,37H,10-13,17H2,1-3H3,(H,31,32)/t18-/m0/s1
InChIKeyHDPANDPHTIZLQJ-SFHVURJKSA-N
MW571.65 g/mol
LogP3.32
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

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 (PubChem CID 46852969) has the molecular formula C27H31F2N7O3S and a molecular weight of 571.65 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.

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
PubChem CID46852969
Molecular FormulaC27H31F2N7O3S
Molecular Weight571.65 g/mol
Exact Mass571.22
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
SMILESC[C@H](O)CN1CCN(c2cc(F)c(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2F)CC1
InChIInChI=1S/C27H31F2N7O3S/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/h4-9,14-16,18,37H,10-13,17H2,1-3H3,(H,31,32)/t18-/m0/s1
InChIKeyHDPANDPHTIZLQJ-SFHVURJKSA-N
XLogP3.32
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 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?
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 (CID 46852969) 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.
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?
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 is C[C@H](O)CN1CCN(c2cc(F)c(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2F)CC1.
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?
The InChIKey is HDPANDPHTIZLQJ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H31F2N7O3S/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/h4-9,14-16,18,37H,10-13,17H2,1-3H3,(H,31,32)/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?
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 has a molecular weight of 571.65 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 46852969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).