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

C30H28F7N5O4 — CID 169319072

IUPAC4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3nccc(N4CCN(C)CC4)c3C(F)(F)F)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C30H28F7N5O4/c1-40-9-11-41(12-10-40)22-7-8-38-26(24(22)30(35,36)37)42-15-19(23-20(31)13-18(45-2)14-21(23)32)25(28(42)44)39-27(43)16-3-5-17(6-4-16)46-29(33)34/h3-8,13-14,19,25,29H,9-12,15H2,1-2H3,(H,39,43)/t19-,25-/m0/s1
InChIKeyROTPDJUICDHLMV-DFBJGRDBSA-N
MW655.57 g/mol
LogP4.67
Rot. Bonds8

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

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319072) has the molecular formula C30H28F7N5O4 and a molecular weight of 655.57 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169319072
Molecular FormulaC30H28F7N5O4
Molecular Weight655.57 g/mol
Exact Mass655.20
IUPAC Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3nccc(N4CCN(C)CC4)c3C(F)(F)F)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C30H28F7N5O4/c1-40-9-11-41(12-10-40)22-7-8-38-26(24(22)30(35,36)37)42-15-19(23-20(31)13-18(45-2)14-21(23)32)25(28(42)44)39-27(43)16-3-5-17(6-4-16)46-29(33)34/h3-8,13-14,19,25,29H,9-12,15H2,1-2H3,(H,39,43)/t19-,25-/m0/s1
InChIKeyROTPDJUICDHLMV-DFBJGRDBSA-N
XLogP4.67
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.57
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 169319072) is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3nccc(N4CCN(C)CC4)c3C(F)(F)F)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1.
What is the InChIKey of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is ROTPDJUICDHLMV-DFBJGRDBSA-N. The full InChI is InChI=1S/C30H28F7N5O4/c1-40-9-11-41(12-10-40)22-7-8-38-26(24(22)30(35,36)37)42-15-19(23-20(31)13-18(45-2)14-21(23)32)25(28(42)44)39-27(43)16-3-5-17(6-4-16)46-29(33)34/h3-8,13-14,19,25,29H,9-12,15H2,1-2H3,(H,39,43)/t19-,25-/m0/s1.
What are the key properties of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 655.57 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).