4-(2,2-difluoroethyl)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide

C33H36F4N4O5 — CID 169318949

IUPAC4-(2,2-difluoroethyl)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(C2CCN(CCO)CC2)nc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(CC(F)F)cc3)C2=O)c1
InChIInChI=1S/C33H36F4N4O5/c1-45-22-14-25(34)30(26(35)15-22)24-18-41(33(44)31(24)39-32(43)21-5-3-19(4-6-21)13-28(36)37)29-17-23(46-2)16-27(38-29)20-7-9-40(10-8-20)11-12-42/h3-6,14-17,20,24,28,31,42H,7-13,18H2,1-2H3,(H,39,43)/t24-,31-/m0/s1
InChIKeyJZTNKDQVABRUHZ-DLLPINGYSA-N
MW644.67 g/mol
LogP4.29
Rot. Bonds11

About 4-(2,2-difluoroethyl)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide

4-(2,2-difluoroethyl)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169318949) has the molecular formula C33H36F4N4O5 and a molecular weight of 644.67 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169318949
Molecular FormulaC33H36F4N4O5
Molecular Weight644.67 g/mol
Exact Mass644.26
IUPAC Name4-(2,2-difluoroethyl)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(C2CCN(CCO)CC2)nc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(CC(F)F)cc3)C2=O)c1
InChIInChI=1S/C33H36F4N4O5/c1-45-22-14-25(34)30(26(35)15-22)24-18-41(33(44)31(24)39-32(43)21-5-3-19(4-6-21)13-28(36)37)29-17-23(46-2)16-27(38-29)20-7-9-40(10-8-20)11-12-42/h3-6,14-17,20,24,28,31,42H,7-13,18H2,1-2H3,(H,39,43)/t24-,31-/m0/s1
InChIKeyJZTNKDQVABRUHZ-DLLPINGYSA-N
XLogP4.29
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.67
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(2,2-difluoroethyl)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-(2,2-difluoroethyl)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 169318949) is 4-(2,2-difluoroethyl)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-(2,2-difluoroethyl)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-(2,2-difluoroethyl)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1cc(C2CCN(CCO)CC2)nc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(CC(F)F)cc3)C2=O)c1.
What is the InChIKey of 4-(2,2-difluoroethyl)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is JZTNKDQVABRUHZ-DLLPINGYSA-N. The full InChI is InChI=1S/C33H36F4N4O5/c1-45-22-14-25(34)30(26(35)15-22)24-18-41(33(44)31(24)39-32(43)21-5-3-19(4-6-21)13-28(36)37)29-17-23(46-2)16-27(38-29)20-7-9-40(10-8-20)11-12-42/h3-6,14-17,20,24,28,31,42H,7-13,18H2,1-2H3,(H,39,43)/t24-,31-/m0/s1.
What are the key properties of 4-(2,2-difluoroethyl)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
4-(2,2-difluoroethyl)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 644.67 g/mol, XLogP of 4.29, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169318949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).