(4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-5-methylpyrrolidin-2-one

C25H30F3N3O3 — CID 170370901

IUPAC(4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-5-methylpyrrolidin-2-one
SMILESCOc1cc(C2CCN(CCF)CC2)nc(N2C(=O)C[C@H](c3c(F)cc(OC)cc3F)[C@@H]2C)c1
InChIInChI=1S/C25H30F3N3O3/c1-15-19(25-20(27)10-17(33-2)11-21(25)28)14-24(32)31(15)23-13-18(34-3)12-22(29-23)16-4-7-30(8-5-16)9-6-26/h10-13,15-16,19H,4-9,14H2,1-3H3/t15-,19-/m0/s1
InChIKeyLCXBCFICODYESR-KXBFYZLASA-N
MW477.53 g/mol
LogP4.43
Rot. Bonds7

About (4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-5-methylpyrrolidin-2-one

(4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-5-methylpyrrolidin-2-one (PubChem CID 170370901) has the molecular formula C25H30F3N3O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is (4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-5-methylpyrrolidin-2-one
PubChem CID170370901
Molecular FormulaC25H30F3N3O3
Molecular Weight477.53 g/mol
Exact Mass477.22
IUPAC Name(4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-5-methylpyrrolidin-2-one
SMILESCOc1cc(C2CCN(CCF)CC2)nc(N2C(=O)C[C@H](c3c(F)cc(OC)cc3F)[C@@H]2C)c1
InChIInChI=1S/C25H30F3N3O3/c1-15-19(25-20(27)10-17(33-2)11-21(25)28)14-24(32)31(15)23-13-18(34-3)12-22(29-23)16-4-7-30(8-5-16)9-6-26/h10-13,15-16,19H,4-9,14H2,1-3H3/t15-,19-/m0/s1
InChIKeyLCXBCFICODYESR-KXBFYZLASA-N
XLogP4.43
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-5-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-5-methylpyrrolidin-2-one?
The IUPAC name of (4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-5-methylpyrrolidin-2-one (CID 170370901) is (4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-5-methylpyrrolidin-2-one?
The canonical SMILES for (4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-5-methylpyrrolidin-2-one is COc1cc(C2CCN(CCF)CC2)nc(N2C(=O)C[C@H](c3c(F)cc(OC)cc3F)[C@@H]2C)c1.
What is the InChIKey of (4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-5-methylpyrrolidin-2-one?
The InChIKey is LCXBCFICODYESR-KXBFYZLASA-N. The full InChI is InChI=1S/C25H30F3N3O3/c1-15-19(25-20(27)10-17(33-2)11-21(25)28)14-24(32)31(15)23-13-18(34-3)12-22(29-23)16-4-7-30(8-5-16)9-6-26/h10-13,15-16,19H,4-9,14H2,1-3H3/t15-,19-/m0/s1.
What are the key properties of (4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-5-methylpyrrolidin-2-one?
(4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-5-methylpyrrolidin-2-one has a molecular weight of 477.53 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 170370901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).