(3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol

C20H20F4N6O4S — CID 170061404

IUPAC(3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol
SMILESO=S(=O)(C1CC1)N1CC[C@@H](Nc2ncc3c(F)cc(-c4ccc(OC(F)(F)F)cn4)n3n2)[C@H](O)C1
InChIInChI=1S/C20H20F4N6O4S/c21-13-7-16(14-4-1-11(8-25-14)34-20(22,23)24)30-17(13)9-26-19(28-30)27-15-5-6-29(10-18(15)31)35(32,33)12-2-3-12/h1,4,7-9,12,15,18,31H,2-3,5-6,10H2,(H,27,28)/t15-,18-/m1/s1
InChIKeyAQBNPFGFYXAAHX-CRAIPNDOSA-N
MW516.48 g/mol
LogP2.17
Rot. Bonds6

About (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol

(3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol (PubChem CID 170061404) has the molecular formula C20H20F4N6O4S and a molecular weight of 516.48 g/mol. Its IUPAC name is (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol
PubChem CID170061404
Molecular FormulaC20H20F4N6O4S
Molecular Weight516.48 g/mol
Exact Mass516.12
IUPAC Name(3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol
SMILESO=S(=O)(C1CC1)N1CC[C@@H](Nc2ncc3c(F)cc(-c4ccc(OC(F)(F)F)cn4)n3n2)[C@H](O)C1
InChIInChI=1S/C20H20F4N6O4S/c21-13-7-16(14-4-1-11(8-25-14)34-20(22,23)24)30-17(13)9-26-19(28-30)27-15-5-6-29(10-18(15)31)35(32,33)12-2-3-12/h1,4,7-9,12,15,18,31H,2-3,5-6,10H2,(H,27,28)/t15-,18-/m1/s1
InChIKeyAQBNPFGFYXAAHX-CRAIPNDOSA-N
XLogP2.17
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol?
The IUPAC name of (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol (CID 170061404) is (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol is O=S(=O)(C1CC1)N1CC[C@@H](Nc2ncc3c(F)cc(-c4ccc(OC(F)(F)F)cn4)n3n2)[C@H](O)C1.
What is the InChIKey of (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol?
The InChIKey is AQBNPFGFYXAAHX-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H20F4N6O4S/c21-13-7-16(14-4-1-11(8-25-14)34-20(22,23)24)30-17(13)9-26-19(28-30)27-15-5-6-29(10-18(15)31)35(32,33)12-2-3-12/h1,4,7-9,12,15,18,31H,2-3,5-6,10H2,(H,27,28)/t15-,18-/m1/s1.
What are the key properties of (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol?
(3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol has a molecular weight of 516.48 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol is sourced from PubChem (CID 170061404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).