(3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(3-fluoropropoxy)oxolan-2-one

C22H27ClFN3O4 — CID 58583504

IUPAC(3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(3-fluoropropoxy)oxolan-2-one
SMILESCCc1nc(-c2ccc(OC)cc2Cl)c(CC)nc1N[C@@H]1C(=O)OC[C@@H]1OCCCF
InChIInChI=1S/C22H27ClFN3O4/c1-4-16-19(14-8-7-13(29-3)11-15(14)23)25-17(5-2)21(26-16)27-20-18(12-31-22(20)28)30-10-6-9-24/h7-8,11,18,20H,4-6,9-10,12H2,1-3H3,(H,26,27)/t18-,20-/m0/s1
InChIKeyBYUPKVSAVLGLLL-ICSRJNTNSA-N
MW451.93 g/mol
LogP4.01
Rot. Bonds10

About (3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(3-fluoropropoxy)oxolan-2-one

(3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(3-fluoropropoxy)oxolan-2-one (PubChem CID 58583504) has the molecular formula C22H27ClFN3O4 and a molecular weight of 451.93 g/mol. Its IUPAC name is (3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(3-fluoropropoxy)oxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(3-fluoropropoxy)oxolan-2-one
PubChem CID58583504
Molecular FormulaC22H27ClFN3O4
Molecular Weight451.93 g/mol
Exact Mass451.17
IUPAC Name(3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(3-fluoropropoxy)oxolan-2-one
SMILESCCc1nc(-c2ccc(OC)cc2Cl)c(CC)nc1N[C@@H]1C(=O)OC[C@@H]1OCCCF
InChIInChI=1S/C22H27ClFN3O4/c1-4-16-19(14-8-7-13(29-3)11-15(14)23)25-17(5-2)21(26-16)27-20-18(12-31-22(20)28)30-10-6-9-24/h7-8,11,18,20H,4-6,9-10,12H2,1-3H3,(H,26,27)/t18-,20-/m0/s1
InChIKeyBYUPKVSAVLGLLL-ICSRJNTNSA-N
XLogP4.01
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(3-fluoropropoxy)oxolan-2-one?
The IUPAC name of (3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(3-fluoropropoxy)oxolan-2-one (CID 58583504) is (3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(3-fluoropropoxy)oxolan-2-one.
What is the SMILES notation for (3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(3-fluoropropoxy)oxolan-2-one?
The canonical SMILES for (3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(3-fluoropropoxy)oxolan-2-one is CCc1nc(-c2ccc(OC)cc2Cl)c(CC)nc1N[C@@H]1C(=O)OC[C@@H]1OCCCF.
What is the InChIKey of (3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(3-fluoropropoxy)oxolan-2-one?
The InChIKey is BYUPKVSAVLGLLL-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H27ClFN3O4/c1-4-16-19(14-8-7-13(29-3)11-15(14)23)25-17(5-2)21(26-16)27-20-18(12-31-22(20)28)30-10-6-9-24/h7-8,11,18,20H,4-6,9-10,12H2,1-3H3,(H,26,27)/t18-,20-/m0/s1.
What are the key properties of (3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(3-fluoropropoxy)oxolan-2-one?
(3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(3-fluoropropoxy)oxolan-2-one has a molecular weight of 451.93 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-4-(3-fluoropropoxy)oxolan-2-one is sourced from PubChem (CID 58583504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).