1-[(3R,4S)-3-fluoro-4-[[5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone

C25H29F2N7O2 — CID 170642729

IUPAC1-[(3R,4S)-3-fluoro-4-[[5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
SMILESCOc1nc(N[C@H]2CCN(C(C)=O)C[C@H]2F)nn2ccc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)c12
InChIInChI=1S/C25H29F2N7O2/c1-13(2)34-14(3)28-22-18(26)10-16(11-21(22)34)17-6-9-33-23(17)24(36-5)30-25(31-33)29-20-7-8-32(15(4)35)12-19(20)27/h6,9-11,13,19-20H,7-8,12H2,1-5H3,(H,29,31)/t19-,20+/m1/s1
InChIKeyHUKOWCPMRICVIU-UXHICEINSA-N
MW497.55 g/mol
LogP4.15
Rot. Bonds5

About 1-[(3R,4S)-3-fluoro-4-[[5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone

1-[(3R,4S)-3-fluoro-4-[[5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone (PubChem CID 170642729) has the molecular formula C25H29F2N7O2 and a molecular weight of 497.55 g/mol. Its IUPAC name is 1-[(3R,4S)-3-fluoro-4-[[5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-fluoro-4-[[5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
PubChem CID170642729
Molecular FormulaC25H29F2N7O2
Molecular Weight497.55 g/mol
Exact Mass497.24
IUPAC Name1-[(3R,4S)-3-fluoro-4-[[5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
SMILESCOc1nc(N[C@H]2CCN(C(C)=O)C[C@H]2F)nn2ccc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)c12
InChIInChI=1S/C25H29F2N7O2/c1-13(2)34-14(3)28-22-18(26)10-16(11-21(22)34)17-6-9-33-23(17)24(36-5)30-25(31-33)29-20-7-8-32(15(4)35)12-19(20)27/h6,9-11,13,19-20H,7-8,12H2,1-5H3,(H,29,31)/t19-,20+/m1/s1
InChIKeyHUKOWCPMRICVIU-UXHICEINSA-N
XLogP4.15
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-fluoro-4-[[5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4S)-3-fluoro-4-[[5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone (CID 170642729) is 1-[(3R,4S)-3-fluoro-4-[[5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-fluoro-4-[[5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4S)-3-fluoro-4-[[5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone is COc1nc(N[C@H]2CCN(C(C)=O)C[C@H]2F)nn2ccc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)c12.
What is the InChIKey of 1-[(3R,4S)-3-fluoro-4-[[5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is HUKOWCPMRICVIU-UXHICEINSA-N. The full InChI is InChI=1S/C25H29F2N7O2/c1-13(2)34-14(3)28-22-18(26)10-16(11-21(22)34)17-6-9-33-23(17)24(36-5)30-25(31-33)29-20-7-8-32(15(4)35)12-19(20)27/h6,9-11,13,19-20H,7-8,12H2,1-5H3,(H,29,31)/t19-,20+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-fluoro-4-[[5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?
1-[(3R,4S)-3-fluoro-4-[[5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 497.55 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-fluoro-4-[[5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 170642729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).