4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(6-piperidin-4-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide

C30H30F4N4O4 — CID 169319236

IUPAC4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(6-piperidin-4-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@H]2[C@H](NC(=O)c3ccc(OC(F)F)cc3)C(=O)N(c3cccc(C4CCNCC4)n3)[C@H]2C)c(F)c1
InChIInChI=1S/C30H30F4N4O4/c1-16-25(26-21(31)14-20(41-2)15-22(26)32)27(37-28(39)18-6-8-19(9-7-18)42-30(33)34)29(40)38(16)24-5-3-4-23(36-24)17-10-12-35-13-11-17/h3-9,14-17,25,27,30,35H,10-13H2,1-2H3,(H,37,39)/t16-,25-,27-/m0/s1
InChIKeySACVYZCLEWADMJ-OWMKWSJFSA-N
MW586.59 g/mol
LogP4.75
Rot. Bonds8

About 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(6-piperidin-4-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide

4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(6-piperidin-4-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide (PubChem CID 169319236) has the molecular formula C30H30F4N4O4 and a molecular weight of 586.59 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(6-piperidin-4-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(6-piperidin-4-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide
PubChem CID169319236
Molecular FormulaC30H30F4N4O4
Molecular Weight586.59 g/mol
Exact Mass586.22
IUPAC Name4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(6-piperidin-4-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@H]2[C@H](NC(=O)c3ccc(OC(F)F)cc3)C(=O)N(c3cccc(C4CCNCC4)n3)[C@H]2C)c(F)c1
InChIInChI=1S/C30H30F4N4O4/c1-16-25(26-21(31)14-20(41-2)15-22(26)32)27(37-28(39)18-6-8-19(9-7-18)42-30(33)34)29(40)38(16)24-5-3-4-23(36-24)17-10-12-35-13-11-17/h3-9,14-17,25,27,30,35H,10-13H2,1-2H3,(H,37,39)/t16-,25-,27-/m0/s1
InChIKeySACVYZCLEWADMJ-OWMKWSJFSA-N
XLogP4.75
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.59
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(6-piperidin-4-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide with MolForge

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Related Compounds

3-(3-Fluoro-4-methoxy-phenyl)-3-(2-{2-oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethyl]-pyrrolidin-1-yl}-acetylamino)-propionic acid
CID 10255345
2-[3-(4-Methylphenoxy)phenyl]-1-[8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]ethanone
CID 76314247
N-(2-(6-(3,5-bis(trifluoromethyl)benzylamino)-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4(3H)-yl)ethyl)acetamide
CID 24830549
N-(2-(6-(4-fluoro-3-(trifluoromethyl)benzylamino)-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4(3H)-yl)ethyl)acetamide
CID 24830704
N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)-4-(trifluoromethoxy)benzamide
CID 45485018
(2S)-2-(carbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide
CID 57404708
(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide
CID 57407169
(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-phenylpropanamide
CID 57407346
N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide
CID 57407347
(2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide
CID 67981901
(5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 46199784
(5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 46199785

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(6-piperidin-4-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(6-piperidin-4-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide (CID 169319236) is 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(6-piperidin-4-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(6-piperidin-4-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(6-piperidin-4-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide is COc1cc(F)c([C@H]2[C@H](NC(=O)c3ccc(OC(F)F)cc3)C(=O)N(c3cccc(C4CCNCC4)n3)[C@H]2C)c(F)c1.
What is the InChIKey of 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(6-piperidin-4-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide?
The InChIKey is SACVYZCLEWADMJ-OWMKWSJFSA-N. The full InChI is InChI=1S/C30H30F4N4O4/c1-16-25(26-21(31)14-20(41-2)15-22(26)32)27(37-28(39)18-6-8-19(9-7-18)42-30(33)34)29(40)38(16)24-5-3-4-23(36-24)17-10-12-35-13-11-17/h3-9,14-17,25,27,30,35H,10-13H2,1-2H3,(H,37,39)/t16-,25-,27-/m0/s1.
What are the key properties of 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(6-piperidin-4-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide?
4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(6-piperidin-4-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide has a molecular weight of 586.59 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(6-piperidin-4-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).