(6S)-8-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one

C25H33ClFN3O5 — CID 168850900

IUPAC(6S)-8-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
SMILESC[C@H](Oc1cc(Cl)nc(C(=O)C2CCC[C@@]3(CCCCC34OCCO4)C2=O)n1)[C@@H]1C[C@@H](F)CN1C
InChIInChI=1S/C25H33ClFN3O5/c1-15(18-12-16(27)14-30(18)2)35-20-13-19(26)28-23(29-20)21(31)17-6-5-8-24(22(17)32)7-3-4-9-25(24)33-10-11-34-25/h13,15-18H,3-12,14H2,1-2H3/t15-,16+,17?,18-,24-/m0/s1
InChIKeyUWTFQPGWYCWODF-ILQSQUQESA-N
MW510.01 g/mol
LogP3.79
Rot. Bonds5

About (6S)-8-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one

(6S)-8-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one (PubChem CID 168850900) has the molecular formula C25H33ClFN3O5 and a molecular weight of 510.01 g/mol. Its IUPAC name is (6S)-8-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one.

Molecular Properties

Compound Name(6S)-8-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
PubChem CID168850900
Molecular FormulaC25H33ClFN3O5
Molecular Weight510.01 g/mol
Exact Mass509.21
IUPAC Name(6S)-8-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
SMILESC[C@H](Oc1cc(Cl)nc(C(=O)C2CCC[C@@]3(CCCCC34OCCO4)C2=O)n1)[C@@H]1C[C@@H](F)CN1C
InChIInChI=1S/C25H33ClFN3O5/c1-15(18-12-16(27)14-30(18)2)35-20-13-19(26)28-23(29-20)21(31)17-6-5-8-24(22(17)32)7-3-4-9-25(24)33-10-11-34-25/h13,15-18H,3-12,14H2,1-2H3/t15-,16+,17?,18-,24-/m0/s1
InChIKeyUWTFQPGWYCWODF-ILQSQUQESA-N
XLogP3.79
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.01
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-8-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one?
The IUPAC name of (6S)-8-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one (CID 168850900) is (6S)-8-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one.
What is the SMILES notation for (6S)-8-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one?
The canonical SMILES for (6S)-8-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one is C[C@H](Oc1cc(Cl)nc(C(=O)C2CCC[C@@]3(CCCCC34OCCO4)C2=O)n1)[C@@H]1C[C@@H](F)CN1C.
What is the InChIKey of (6S)-8-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one?
The InChIKey is UWTFQPGWYCWODF-ILQSQUQESA-N. The full InChI is InChI=1S/C25H33ClFN3O5/c1-15(18-12-16(27)14-30(18)2)35-20-13-19(26)28-23(29-20)21(31)17-6-5-8-24(22(17)32)7-3-4-9-25(24)33-10-11-34-25/h13,15-18H,3-12,14H2,1-2H3/t15-,16+,17?,18-,24-/m0/s1.
What are the key properties of (6S)-8-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one?
(6S)-8-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one has a molecular weight of 510.01 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one is sourced from PubChem (CID 168850900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).