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

C21H21F4N5O4S — CID 170061741

IUPAC(3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[4-(trifluoromethoxy)phenyl]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)cc4)n3n2)[C@H](O)C1
InChIInChI=1S/C21H21F4N5O4S/c22-15-9-17(12-1-3-13(4-2-12)34-21(23,24)25)30-18(15)10-26-20(28-30)27-16-7-8-29(11-19(16)31)35(32,33)14-5-6-14/h1-4,9-10,14,16,19,31H,5-8,11H2,(H,27,28)/t16-,19-/m1/s1
InChIKeySOOJTGGSZFGFJH-VQIMIIECSA-N
MW515.49 g/mol
LogP2.77
Rot. Bonds6

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

(3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[4-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol (PubChem CID 170061741) has the molecular formula C21H21F4N5O4S and a molecular weight of 515.49 g/mol. Its IUPAC name is (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol
PubChem CID170061741
Molecular FormulaC21H21F4N5O4S
Molecular Weight515.49 g/mol
Exact Mass515.13
IUPAC Name(3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[4-(trifluoromethoxy)phenyl]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)cc4)n3n2)[C@H](O)C1
InChIInChI=1S/C21H21F4N5O4S/c22-15-9-17(12-1-3-13(4-2-12)34-21(23,24)25)30-18(15)10-26-20(28-30)27-16-7-8-29(11-19(16)31)35(32,33)14-5-6-14/h1-4,9-10,14,16,19,31H,5-8,11H2,(H,27,28)/t16-,19-/m1/s1
InChIKeySOOJTGGSZFGFJH-VQIMIIECSA-N
XLogP2.77
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.49
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol (CID 170061741) is (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]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)cc4)n3n2)[C@H](O)C1.
What is the InChIKey of (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[4-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol?
The InChIKey is SOOJTGGSZFGFJH-VQIMIIECSA-N. The full InChI is InChI=1S/C21H21F4N5O4S/c22-15-9-17(12-1-3-13(4-2-12)34-21(23,24)25)30-18(15)10-26-20(28-30)27-16-7-8-29(11-19(16)31)35(32,33)14-5-6-14/h1-4,9-10,14,16,19,31H,5-8,11H2,(H,27,28)/t16-,19-/m1/s1.
What are the key properties of (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[4-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol?
(3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[4-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol has a molecular weight of 515.49 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[4-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol is sourced from PubChem (CID 170061741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).