N-[2-[3-fluoro-2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl-pyridin-4-ylamino]phenyl]anilino]-1-(4-fluorophenyl)-2-pyridin-4-ylethyl]acetamide

C40H33F4N5O — CID 173294760

IUPACN-[2-[3-fluoro-2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl-pyridin-4-ylamino]phenyl]anilino]-1-(4-fluorophenyl)-2-pyridin-4-ylethyl]acetamide
SMILESCC(=O)NC(c1ccc(F)cc1)C(Nc1cccc(F)c1-c1ccc(F)cc1N(CCc1ccc(F)cc1)c1ccncc1)c1ccncc1
InChIInChI=1S/C40H33F4N5O/c1-26(50)47-39(28-7-11-31(42)12-8-28)40(29-15-20-45-21-16-29)48-36-4-2-3-35(44)38(36)34-14-13-32(43)25-37(34)49(33-17-22-46-23-18-33)24-19-27-5-9-30(41)10-6-27/h2-18,20-23,25,39-40,48H,19,24H2,1H3,(H,47,50)
InChIKeyIBDTXUQYXUFYGQ-UHFFFAOYSA-N
MW675.73 g/mol
LogP9.11
Rot. Bonds12

About N-[2-[3-fluoro-2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl-pyridin-4-ylamino]phenyl]anilino]-1-(4-fluorophenyl)-2-pyridin-4-ylethyl]acetamide

N-[2-[3-fluoro-2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl-pyridin-4-ylamino]phenyl]anilino]-1-(4-fluorophenyl)-2-pyridin-4-ylethyl]acetamide (PubChem CID 173294760) has the molecular formula C40H33F4N5O and a molecular weight of 675.73 g/mol. Its IUPAC name is N-[2-[3-fluoro-2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl-pyridin-4-ylamino]phenyl]anilino]-1-(4-fluorophenyl)-2-pyridin-4-ylethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-fluoro-2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl-pyridin-4-ylamino]phenyl]anilino]-1-(4-fluorophenyl)-2-pyridin-4-ylethyl]acetamide
PubChem CID173294760
Molecular FormulaC40H33F4N5O
Molecular Weight675.73 g/mol
Exact Mass675.26
IUPAC NameN-[2-[3-fluoro-2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl-pyridin-4-ylamino]phenyl]anilino]-1-(4-fluorophenyl)-2-pyridin-4-ylethyl]acetamide
SMILESCC(=O)NC(c1ccc(F)cc1)C(Nc1cccc(F)c1-c1ccc(F)cc1N(CCc1ccc(F)cc1)c1ccncc1)c1ccncc1
InChIInChI=1S/C40H33F4N5O/c1-26(50)47-39(28-7-11-31(42)12-8-28)40(29-15-20-45-21-16-29)48-36-4-2-3-35(44)38(36)34-14-13-32(43)25-37(34)49(33-17-22-46-23-18-33)24-19-27-5-9-30(41)10-6-27/h2-18,20-23,25,39-40,48H,19,24H2,1H3,(H,47,50)
InChIKeyIBDTXUQYXUFYGQ-UHFFFAOYSA-N
XLogP9.11
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.73
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-fluoro-2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl-pyridin-4-ylamino]phenyl]anilino]-1-(4-fluorophenyl)-2-pyridin-4-ylethyl]acetamide?
The IUPAC name of N-[2-[3-fluoro-2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl-pyridin-4-ylamino]phenyl]anilino]-1-(4-fluorophenyl)-2-pyridin-4-ylethyl]acetamide (CID 173294760) is N-[2-[3-fluoro-2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl-pyridin-4-ylamino]phenyl]anilino]-1-(4-fluorophenyl)-2-pyridin-4-ylethyl]acetamide.
What is the SMILES notation for N-[2-[3-fluoro-2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl-pyridin-4-ylamino]phenyl]anilino]-1-(4-fluorophenyl)-2-pyridin-4-ylethyl]acetamide?
The canonical SMILES for N-[2-[3-fluoro-2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl-pyridin-4-ylamino]phenyl]anilino]-1-(4-fluorophenyl)-2-pyridin-4-ylethyl]acetamide is CC(=O)NC(c1ccc(F)cc1)C(Nc1cccc(F)c1-c1ccc(F)cc1N(CCc1ccc(F)cc1)c1ccncc1)c1ccncc1.
What is the InChIKey of N-[2-[3-fluoro-2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl-pyridin-4-ylamino]phenyl]anilino]-1-(4-fluorophenyl)-2-pyridin-4-ylethyl]acetamide?
The InChIKey is IBDTXUQYXUFYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33F4N5O/c1-26(50)47-39(28-7-11-31(42)12-8-28)40(29-15-20-45-21-16-29)48-36-4-2-3-35(44)38(36)34-14-13-32(43)25-37(34)49(33-17-22-46-23-18-33)24-19-27-5-9-30(41)10-6-27/h2-18,20-23,25,39-40,48H,19,24H2,1H3,(H,47,50).
What are the key properties of N-[2-[3-fluoro-2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl-pyridin-4-ylamino]phenyl]anilino]-1-(4-fluorophenyl)-2-pyridin-4-ylethyl]acetamide?
N-[2-[3-fluoro-2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl-pyridin-4-ylamino]phenyl]anilino]-1-(4-fluorophenyl)-2-pyridin-4-ylethyl]acetamide has a molecular weight of 675.73 g/mol, XLogP of 9.11, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-fluoro-2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl-pyridin-4-ylamino]phenyl]anilino]-1-(4-fluorophenyl)-2-pyridin-4-ylethyl]acetamide is sourced from PubChem (CID 173294760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).