2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide

C39H42F2N6O4 — CID 57394532

IUPAC2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide
SMILESCc1nc(Oc2ccc(CC(=O)NC(C)C)cc2)ccc1CN1CCC(N2C(=O)N(c3cc(C(N)=O)c(F)cc3F)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C39H42F2N6O4/c1-24(2)43-36(48)19-26-9-12-30(13-10-26)51-37-14-11-28(25(3)44-37)22-45-17-15-29(16-18-45)47-35(27-7-5-4-6-8-27)23-46(39(47)50)34-20-31(38(42)49)32(40)21-33(34)41/h4-14,20-21,24,29,35H,15-19,22-23H2,1-3H3,(H2,42,49)(H,43,48)/t35-/m0/s1
InChIKeyJSGGZDCNIKOIQC-DHUJRADRSA-N
MW696.80 g/mol
LogP6.27
Rot. Bonds11

About 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide

2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide (PubChem CID 57394532) has the molecular formula C39H42F2N6O4 and a molecular weight of 696.80 g/mol. Its IUPAC name is 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide
PubChem CID57394532
Molecular FormulaC39H42F2N6O4
Molecular Weight696.80 g/mol
Exact Mass696.32
IUPAC Name2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide
SMILESCc1nc(Oc2ccc(CC(=O)NC(C)C)cc2)ccc1CN1CCC(N2C(=O)N(c3cc(C(N)=O)c(F)cc3F)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C39H42F2N6O4/c1-24(2)43-36(48)19-26-9-12-30(13-10-26)51-37-14-11-28(25(3)44-37)22-45-17-15-29(16-18-45)47-35(27-7-5-4-6-8-27)23-46(39(47)50)34-20-31(38(42)49)32(40)21-33(34)41/h4-14,20-21,24,29,35H,15-19,22-23H2,1-3H3,(H2,42,49)(H,43,48)/t35-/m0/s1
InChIKeyJSGGZDCNIKOIQC-DHUJRADRSA-N
XLogP6.27
TPSA121.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.80
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide?
The IUPAC name of 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide (CID 57394532) is 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide.
What is the SMILES notation for 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide?
The canonical SMILES for 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide is Cc1nc(Oc2ccc(CC(=O)NC(C)C)cc2)ccc1CN1CCC(N2C(=O)N(c3cc(C(N)=O)c(F)cc3F)C[C@H]2c2ccccc2)CC1.
What is the InChIKey of 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide?
The InChIKey is JSGGZDCNIKOIQC-DHUJRADRSA-N. The full InChI is InChI=1S/C39H42F2N6O4/c1-24(2)43-36(48)19-26-9-12-30(13-10-26)51-37-14-11-28(25(3)44-37)22-45-17-15-29(16-18-45)47-35(27-7-5-4-6-8-27)23-46(39(47)50)34-20-31(38(42)49)32(40)21-33(34)41/h4-14,20-21,24,29,35H,15-19,22-23H2,1-3H3,(H2,42,49)(H,43,48)/t35-/m0/s1.
What are the key properties of 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide?
2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide has a molecular weight of 696.80 g/mol, XLogP of 6.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]benzamide is sourced from PubChem (CID 57394532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).