N-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;2,2,2-trifluoroacetic acid

C32H38F3N7O6S — CID 66711797

IUPACN-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H37N7O4S.C2HF3O2/c1-40-28-7-5-4-6-25(28)27-11-9-24-21-31-30(33-37(24)27)32-26-10-8-23(20-29(26)41-2)34-14-12-22(13-15-34)35-16-18-36(19-17-35)42(3,38)39;3-2(4,5)1(6)7/h4-11,20-22H,12-19H2,1-3H3,(H,32,33);(H,6,7)
InChIKeyHQTDEZKPEANEJA-UHFFFAOYSA-N
MW705.76 g/mol
LogP4.34
Rot. Bonds8

About N-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;2,2,2-trifluoroacetic acid

N-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 66711797) has the molecular formula C32H38F3N7O6S and a molecular weight of 705.76 g/mol. Its IUPAC name is N-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID66711797
Molecular FormulaC32H38F3N7O6S
Molecular Weight705.76 g/mol
Exact Mass705.26
IUPAC NameN-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H37N7O4S.C2HF3O2/c1-40-28-7-5-4-6-25(28)27-11-9-24-21-31-30(33-37(24)27)32-26-10-8-23(20-29(26)41-2)34-14-12-22(13-15-34)35-16-18-36(19-17-35)42(3,38)39;3-2(4,5)1(6)7/h4-11,20-22H,12-19H2,1-3H3,(H,32,33);(H,6,7)
InChIKeyHQTDEZKPEANEJA-UHFFFAOYSA-N
XLogP4.34
TPSA141.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.76
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

1-[2-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanone
CID 66711941
7-(2-ethoxyphenyl)-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712191
benzyl 4-[1-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-yl]piperazine-1-carboxylate
CID 66710926
1-[4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
CID 66711408
4-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzamide
CID 66711516
N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-[1,2,4]triazino[1,6-a]indol-2-amine;2-methylsulfinyl-[1,2,4]triazino[1,6-a]indole
CID 67432610
N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 87120017
N-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 54578550
2,2,2-trifluoro-N-[1-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]cyclobutyl]acetamide
CID 86761892
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121591
1-[4-[4-[[7-(2,6-dimethoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol
CID 77175071
7-(2-methoxyphenyl)-N-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57399415

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;2,2,2-trifluoroacetic acid (CID 66711797) is N-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;2,2,2-trifluoroacetic acid is COc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is HQTDEZKPEANEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O4S.C2HF3O2/c1-40-28-7-5-4-6-25(28)27-11-9-24-21-31-30(33-37(24)27)32-26-10-8-23(20-29(26)41-2)34-14-12-22(13-15-34)35-16-18-36(19-17-35)42(3,38)39;3-2(4,5)1(6)7/h4-11,20-22H,12-19H2,1-3H3,(H,32,33);(H,6,7).
What are the key properties of N-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;2,2,2-trifluoroacetic acid?
N-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 705.76 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66711797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).