7-fluoro-5-[6-fluoro-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,3a-dimethylindole-3-carboxamide

C26H28F3N7O3 — CID 177156184

IUPAC7-fluoro-5-[6-fluoro-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,3a-dimethylindole-3-carboxamide
SMILESCNC(=O)C1=CN=C2C(F)=CC(c3c(F)cn4nc(N[C@H]5CCN(C6COC6)C[C@@H]5F)nc(OC)c34)=CC12C
InChIInChI=1S/C26H28F3N7O3/c1-26-7-13(6-16(27)22(26)31-8-15(26)23(37)30-2)20-18(29)10-36-21(20)24(38-3)33-25(34-36)32-19-4-5-35(9-17(19)28)14-11-39-12-14/h6-8,10,14,17,19H,4-5,9,11-12H2,1-3H3,(H,30,37)(H,32,34)/t17-,19-,26?/m0/s1
InChIKeyNTLJRHSMNWLQMH-YIKZKOFHSA-N
MW543.55 g/mol
LogP2.44
Rot. Bonds6

About 7-fluoro-5-[6-fluoro-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,3a-dimethylindole-3-carboxamide

7-fluoro-5-[6-fluoro-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,3a-dimethylindole-3-carboxamide (PubChem CID 177156184) has the molecular formula C26H28F3N7O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is 7-fluoro-5-[6-fluoro-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,3a-dimethylindole-3-carboxamide.

Molecular Properties

Compound Name7-fluoro-5-[6-fluoro-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,3a-dimethylindole-3-carboxamide
PubChem CID177156184
Molecular FormulaC26H28F3N7O3
Molecular Weight543.55 g/mol
Exact Mass543.22
IUPAC Name7-fluoro-5-[6-fluoro-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,3a-dimethylindole-3-carboxamide
SMILESCNC(=O)C1=CN=C2C(F)=CC(c3c(F)cn4nc(N[C@H]5CCN(C6COC6)C[C@@H]5F)nc(OC)c34)=CC12C
InChIInChI=1S/C26H28F3N7O3/c1-26-7-13(6-16(27)22(26)31-8-15(26)23(37)30-2)20-18(29)10-36-21(20)24(38-3)33-25(34-36)32-19-4-5-35(9-17(19)28)14-11-39-12-14/h6-8,10,14,17,19H,4-5,9,11-12H2,1-3H3,(H,30,37)(H,32,34)/t17-,19-,26?/m0/s1
InChIKeyNTLJRHSMNWLQMH-YIKZKOFHSA-N
XLogP2.44
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-fluoro-5-[6-fluoro-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,3a-dimethylindole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-[6-fluoro-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,3a-dimethylindole-3-carboxamide?
The IUPAC name of 7-fluoro-5-[6-fluoro-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,3a-dimethylindole-3-carboxamide (CID 177156184) is 7-fluoro-5-[6-fluoro-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,3a-dimethylindole-3-carboxamide.
What is the SMILES notation for 7-fluoro-5-[6-fluoro-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,3a-dimethylindole-3-carboxamide?
The canonical SMILES for 7-fluoro-5-[6-fluoro-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,3a-dimethylindole-3-carboxamide is CNC(=O)C1=CN=C2C(F)=CC(c3c(F)cn4nc(N[C@H]5CCN(C6COC6)C[C@@H]5F)nc(OC)c34)=CC12C.
What is the InChIKey of 7-fluoro-5-[6-fluoro-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,3a-dimethylindole-3-carboxamide?
The InChIKey is NTLJRHSMNWLQMH-YIKZKOFHSA-N. The full InChI is InChI=1S/C26H28F3N7O3/c1-26-7-13(6-16(27)22(26)31-8-15(26)23(37)30-2)20-18(29)10-36-21(20)24(38-3)33-25(34-36)32-19-4-5-35(9-17(19)28)14-11-39-12-14/h6-8,10,14,17,19H,4-5,9,11-12H2,1-3H3,(H,30,37)(H,32,34)/t17-,19-,26?/m0/s1.
What are the key properties of 7-fluoro-5-[6-fluoro-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,3a-dimethylindole-3-carboxamide?
7-fluoro-5-[6-fluoro-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,3a-dimethylindole-3-carboxamide has a molecular weight of 543.55 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-[6-fluoro-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,3a-dimethylindole-3-carboxamide is sourced from PubChem (CID 177156184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).