4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-[(3S)-3-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide

C28H24ClF5N4O4 — CID 169319242

IUPAC4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-[(3S)-3-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3nc(C(F)(F)F)ccc3N3CC[C@H](O)C3)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C28H24ClF5N4O4/c1-42-17-10-19(30)23(20(31)11-17)18-13-38(27(41)24(18)36-26(40)14-2-4-15(29)5-3-14)25-21(37-9-8-16(39)12-37)6-7-22(35-25)28(32,33)34/h2-7,10-11,16,18,24,39H,8-9,12-13H2,1H3,(H,36,40)/t16-,18-,24-/m0/s1
InChIKeyWQKYOQVVHYXYBZ-KEWLPNKHSA-N
MW610.97 g/mol
LogP4.54
Rot. Bonds6

About 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-[(3S)-3-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide

4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-[(3S)-3-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319242) has the molecular formula C28H24ClF5N4O4 and a molecular weight of 610.97 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-[(3S)-3-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-[(3S)-3-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169319242
Molecular FormulaC28H24ClF5N4O4
Molecular Weight610.97 g/mol
Exact Mass610.14
IUPAC Name4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-[(3S)-3-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3nc(C(F)(F)F)ccc3N3CC[C@H](O)C3)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C28H24ClF5N4O4/c1-42-17-10-19(30)23(20(31)11-17)18-13-38(27(41)24(18)36-26(40)14-2-4-15(29)5-3-14)25-21(37-9-8-16(39)12-37)6-7-22(35-25)28(32,33)34/h2-7,10-11,16,18,24,39H,8-9,12-13H2,1H3,(H,36,40)/t16-,18-,24-/m0/s1
InChIKeyWQKYOQVVHYXYBZ-KEWLPNKHSA-N
XLogP4.54
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.97
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-[(3S)-3-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-[(3S)-3-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 169319242) is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-[(3S)-3-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-[(3S)-3-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-[(3S)-3-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3nc(C(F)(F)F)ccc3N3CC[C@H](O)C3)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-[(3S)-3-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is WQKYOQVVHYXYBZ-KEWLPNKHSA-N. The full InChI is InChI=1S/C28H24ClF5N4O4/c1-42-17-10-19(30)23(20(31)11-17)18-13-38(27(41)24(18)36-26(40)14-2-4-15(29)5-3-14)25-21(37-9-8-16(39)12-37)6-7-22(35-25)28(32,33)34/h2-7,10-11,16,18,24,39H,8-9,12-13H2,1H3,(H,36,40)/t16-,18-,24-/m0/s1.
What are the key properties of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-[(3S)-3-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-[(3S)-3-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 610.97 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-[(3S)-3-hydroxypyrrolidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).