(3S,4R)-4-[[6-chloro-5-fluoro-7-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol

C20H20ClF4N5O2 — CID 169117610

IUPAC(3S,4R)-4-[[6-chloro-5-fluoro-7-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
SMILESCC(C)(c1ccc(-c2c(Cl)c(F)c3cnc(N[C@@H]4CCOC[C@H]4O)nn23)nc1)C(F)(F)F
InChIInChI=1S/C20H20ClF4N5O2/c1-19(2,20(23,24)25)10-3-4-12(26-7-10)17-15(21)16(22)13-8-27-18(29-30(13)17)28-11-5-6-32-9-14(11)31/h3-4,7-8,11,14,31H,5-6,9H2,1-2H3,(H,28,29)/t11-,14-/m1/s1
InChIKeyZOBDYDBOARBXON-BXUZGUMPSA-N
MW473.86 g/mol
LogP3.99
Rot. Bonds4

About (3S,4R)-4-[[6-chloro-5-fluoro-7-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol

(3S,4R)-4-[[6-chloro-5-fluoro-7-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol (PubChem CID 169117610) has the molecular formula C20H20ClF4N5O2 and a molecular weight of 473.86 g/mol. Its IUPAC name is (3S,4R)-4-[[6-chloro-5-fluoro-7-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[6-chloro-5-fluoro-7-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
PubChem CID169117610
Molecular FormulaC20H20ClF4N5O2
Molecular Weight473.86 g/mol
Exact Mass473.12
IUPAC Name(3S,4R)-4-[[6-chloro-5-fluoro-7-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
SMILESCC(C)(c1ccc(-c2c(Cl)c(F)c3cnc(N[C@@H]4CCOC[C@H]4O)nn23)nc1)C(F)(F)F
InChIInChI=1S/C20H20ClF4N5O2/c1-19(2,20(23,24)25)10-3-4-12(26-7-10)17-15(21)16(22)13-8-27-18(29-30(13)17)28-11-5-6-32-9-14(11)31/h3-4,7-8,11,14,31H,5-6,9H2,1-2H3,(H,28,29)/t11-,14-/m1/s1
InChIKeyZOBDYDBOARBXON-BXUZGUMPSA-N
XLogP3.99
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.86
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-4-[[6-chloro-5-fluoro-7-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[6-chloro-5-fluoro-7-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[[6-chloro-5-fluoro-7-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol (CID 169117610) is (3S,4R)-4-[[6-chloro-5-fluoro-7-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[6-chloro-5-fluoro-7-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[[6-chloro-5-fluoro-7-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol is CC(C)(c1ccc(-c2c(Cl)c(F)c3cnc(N[C@@H]4CCOC[C@H]4O)nn23)nc1)C(F)(F)F.
What is the InChIKey of (3S,4R)-4-[[6-chloro-5-fluoro-7-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
The InChIKey is ZOBDYDBOARBXON-BXUZGUMPSA-N. The full InChI is InChI=1S/C20H20ClF4N5O2/c1-19(2,20(23,24)25)10-3-4-12(26-7-10)17-15(21)16(22)13-8-27-18(29-30(13)17)28-11-5-6-32-9-14(11)31/h3-4,7-8,11,14,31H,5-6,9H2,1-2H3,(H,28,29)/t11-,14-/m1/s1.
What are the key properties of (3S,4R)-4-[[6-chloro-5-fluoro-7-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
(3S,4R)-4-[[6-chloro-5-fluoro-7-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol has a molecular weight of 473.86 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[6-chloro-5-fluoro-7-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 169117610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).