2-(3,4-difluorophenyl)-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-6-(1,4-oxazepan-4-yl)-3-pyridinyl]acetamide

C23H27F3N4O2 — CID 46870309

IUPAC2-(3,4-difluorophenyl)-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-6-(1,4-oxazepan-4-yl)-3-pyridinyl]acetamide
SMILESCc1cc(NC(=O)Cc2ccc(F)c(F)c2)c(N2CC[C@@H](F)C2)nc1N1CCCOCC1
InChIInChI=1S/C23H27F3N4O2/c1-15-11-20(27-21(31)13-16-3-4-18(25)19(26)12-16)23(30-7-5-17(24)14-30)28-22(15)29-6-2-9-32-10-8-29/h3-4,11-12,17H,2,5-10,13-14H2,1H3,(H,27,31)/t17-/m1/s1
InChIKeyNJILCHXSPIADSO-QGZVFWFLSA-N
MW448.49 g/mol
LogP3.62
Rot. Bonds5

About 2-(3,4-difluorophenyl)-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-6-(1,4-oxazepan-4-yl)-3-pyridinyl]acetamide

2-(3,4-difluorophenyl)-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-6-(1,4-oxazepan-4-yl)-3-pyridinyl]acetamide (PubChem CID 46870309) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-6-(1,4-oxazepan-4-yl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-6-(1,4-oxazepan-4-yl)-3-pyridinyl]acetamide
PubChem CID46870309
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC Name2-(3,4-difluorophenyl)-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-6-(1,4-oxazepan-4-yl)-3-pyridinyl]acetamide
SMILESCc1cc(NC(=O)Cc2ccc(F)c(F)c2)c(N2CC[C@@H](F)C2)nc1N1CCCOCC1
InChIInChI=1S/C23H27F3N4O2/c1-15-11-20(27-21(31)13-16-3-4-18(25)19(26)12-16)23(30-7-5-17(24)14-30)28-22(15)29-6-2-9-32-10-8-29/h3-4,11-12,17H,2,5-10,13-14H2,1H3,(H,27,31)/t17-/m1/s1
InChIKeyNJILCHXSPIADSO-QGZVFWFLSA-N
XLogP3.62
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-6-(1,4-oxazepan-4-yl)-3-pyridinyl]acetamide?
The IUPAC name of 2-(3,4-difluorophenyl)-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-6-(1,4-oxazepan-4-yl)-3-pyridinyl]acetamide (CID 46870309) is 2-(3,4-difluorophenyl)-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-6-(1,4-oxazepan-4-yl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(3,4-difluorophenyl)-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-6-(1,4-oxazepan-4-yl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-(3,4-difluorophenyl)-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-6-(1,4-oxazepan-4-yl)-3-pyridinyl]acetamide is Cc1cc(NC(=O)Cc2ccc(F)c(F)c2)c(N2CC[C@@H](F)C2)nc1N1CCCOCC1.
What is the InChIKey of 2-(3,4-difluorophenyl)-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-6-(1,4-oxazepan-4-yl)-3-pyridinyl]acetamide?
The InChIKey is NJILCHXSPIADSO-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c1-15-11-20(27-21(31)13-16-3-4-18(25)19(26)12-16)23(30-7-5-17(24)14-30)28-22(15)29-6-2-9-32-10-8-29/h3-4,11-12,17H,2,5-10,13-14H2,1H3,(H,27,31)/t17-/m1/s1.
What are the key properties of 2-(3,4-difluorophenyl)-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-6-(1,4-oxazepan-4-yl)-3-pyridinyl]acetamide?
2-(3,4-difluorophenyl)-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-6-(1,4-oxazepan-4-yl)-3-pyridinyl]acetamide has a molecular weight of 448.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-6-(1,4-oxazepan-4-yl)-3-pyridinyl]acetamide is sourced from PubChem (CID 46870309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).