6-chloro-7-cyclopentyl-5-fluoro-N-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C16H19ClF2N4O — CID 170063036

IUPAC6-chloro-7-cyclopentyl-5-fluoro-N-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESFc1c(Cl)c(C2CCCC2)n2nc(N[C@@H]3CCOC[C@H]3F)ncc12
InChIInChI=1S/C16H19ClF2N4O/c17-13-14(19)12-7-20-16(21-11-5-6-24-8-10(11)18)22-23(12)15(13)9-3-1-2-4-9/h7,9-11H,1-6,8H2,(H,21,22)/t10-,11-/m1/s1
InChIKeyBRWVVVJNRMGDJC-GHMZBOCLSA-N
MW356.80 g/mol
LogP3.72
Rot. Bonds3

About 6-chloro-7-cyclopentyl-5-fluoro-N-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

6-chloro-7-cyclopentyl-5-fluoro-N-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170063036) has the molecular formula C16H19ClF2N4O and a molecular weight of 356.80 g/mol. Its IUPAC name is 6-chloro-7-cyclopentyl-5-fluoro-N-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name6-chloro-7-cyclopentyl-5-fluoro-N-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID170063036
Molecular FormulaC16H19ClF2N4O
Molecular Weight356.80 g/mol
Exact Mass356.12
IUPAC Name6-chloro-7-cyclopentyl-5-fluoro-N-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESFc1c(Cl)c(C2CCCC2)n2nc(N[C@@H]3CCOC[C@H]3F)ncc12
InChIInChI=1S/C16H19ClF2N4O/c17-13-14(19)12-7-20-16(21-11-5-6-24-8-10(11)18)22-23(12)15(13)9-3-1-2-4-9/h7,9-11H,1-6,8H2,(H,21,22)/t10-,11-/m1/s1
InChIKeyBRWVVVJNRMGDJC-GHMZBOCLSA-N
XLogP3.72
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.80
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-cyclopentyl-5-fluoro-N-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 6-chloro-7-cyclopentyl-5-fluoro-N-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170063036) is 6-chloro-7-cyclopentyl-5-fluoro-N-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 6-chloro-7-cyclopentyl-5-fluoro-N-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 6-chloro-7-cyclopentyl-5-fluoro-N-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is Fc1c(Cl)c(C2CCCC2)n2nc(N[C@@H]3CCOC[C@H]3F)ncc12.
What is the InChIKey of 6-chloro-7-cyclopentyl-5-fluoro-N-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is BRWVVVJNRMGDJC-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H19ClF2N4O/c17-13-14(19)12-7-20-16(21-11-5-6-24-8-10(11)18)22-23(12)15(13)9-3-1-2-4-9/h7,9-11H,1-6,8H2,(H,21,22)/t10-,11-/m1/s1.
What are the key properties of 6-chloro-7-cyclopentyl-5-fluoro-N-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
6-chloro-7-cyclopentyl-5-fluoro-N-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 356.80 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-cyclopentyl-5-fluoro-N-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170063036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).