(3S,4R,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-ethyl-3-fluoro-4-methyloxolan-2-ol

C17H23ClFN5O2 — CID 165001005

IUPAC(3S,4R,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-ethyl-3-fluoro-4-methyloxolan-2-ol
SMILESCC[C@H]1OC(O)(c2cnc3c(NC4CCCC4)nc(Cl)nn23)[C@@H](F)[C@@H]1C
InChIInChI=1S/C17H23ClFN5O2/c1-3-11-9(2)13(19)17(25,26-11)12-8-20-15-14(21-10-6-4-5-7-10)22-16(18)23-24(12)15/h8-11,13,25H,3-7H2,1-2H3,(H,21,22,23)/t9-,11-,13+,17?/m1/s1
InChIKeyMMLMCFODWDKTFE-VCHGRGSGSA-N
MW383.86 g/mol
LogP3.06
Rot. Bonds4

About (3S,4R,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-ethyl-3-fluoro-4-methyloxolan-2-ol

(3S,4R,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-ethyl-3-fluoro-4-methyloxolan-2-ol (PubChem CID 165001005) has the molecular formula C17H23ClFN5O2 and a molecular weight of 383.86 g/mol. Its IUPAC name is (3S,4R,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-ethyl-3-fluoro-4-methyloxolan-2-ol.

Molecular Properties

Compound Name(3S,4R,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-ethyl-3-fluoro-4-methyloxolan-2-ol
PubChem CID165001005
Molecular FormulaC17H23ClFN5O2
Molecular Weight383.86 g/mol
Exact Mass383.15
IUPAC Name(3S,4R,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-ethyl-3-fluoro-4-methyloxolan-2-ol
SMILESCC[C@H]1OC(O)(c2cnc3c(NC4CCCC4)nc(Cl)nn23)[C@@H](F)[C@@H]1C
InChIInChI=1S/C17H23ClFN5O2/c1-3-11-9(2)13(19)17(25,26-11)12-8-20-15-14(21-10-6-4-5-7-10)22-16(18)23-24(12)15/h8-11,13,25H,3-7H2,1-2H3,(H,21,22,23)/t9-,11-,13+,17?/m1/s1
InChIKeyMMLMCFODWDKTFE-VCHGRGSGSA-N
XLogP3.06
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4R,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-ethyl-3-fluoro-4-methyloxolan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-ethyl-3-fluoro-4-methyloxolan-2-ol?
The IUPAC name of (3S,4R,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-ethyl-3-fluoro-4-methyloxolan-2-ol (CID 165001005) is (3S,4R,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-ethyl-3-fluoro-4-methyloxolan-2-ol.
What is the SMILES notation for (3S,4R,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-ethyl-3-fluoro-4-methyloxolan-2-ol?
The canonical SMILES for (3S,4R,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-ethyl-3-fluoro-4-methyloxolan-2-ol is CC[C@H]1OC(O)(c2cnc3c(NC4CCCC4)nc(Cl)nn23)[C@@H](F)[C@@H]1C.
What is the InChIKey of (3S,4R,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-ethyl-3-fluoro-4-methyloxolan-2-ol?
The InChIKey is MMLMCFODWDKTFE-VCHGRGSGSA-N. The full InChI is InChI=1S/C17H23ClFN5O2/c1-3-11-9(2)13(19)17(25,26-11)12-8-20-15-14(21-10-6-4-5-7-10)22-16(18)23-24(12)15/h8-11,13,25H,3-7H2,1-2H3,(H,21,22,23)/t9-,11-,13+,17?/m1/s1.
What are the key properties of (3S,4R,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-ethyl-3-fluoro-4-methyloxolan-2-ol?
(3S,4R,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-ethyl-3-fluoro-4-methyloxolan-2-ol has a molecular weight of 383.86 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-ethyl-3-fluoro-4-methyloxolan-2-ol is sourced from PubChem (CID 165001005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).