1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea

C31H35F7N6O3 — CID 169075822

IUPAC1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
SMILESCOc1cc(F)c([C@@H]2CN(c3nccc(N4C[C@@H]5C[C@H]4CN5C)c3C(F)(F)F)C(=O)[C@H]2NC(=O)NC2CCC(C(F)F)CC2)c(F)c1
InChIInChI=1S/C31H35F7N6O3/c1-42-12-18-9-17(42)13-43(18)23-7-8-39-28(25(23)31(36,37)38)44-14-20(24-21(32)10-19(47-2)11-22(24)33)26(29(44)45)41-30(46)40-16-5-3-15(4-6-16)27(34)35/h7-8,10-11,15-18,20,26-27H,3-6,9,12-14H2,1-2H3,(H2,40,41,46)/t15?,16?,17-,18-,20-,26-/m0/s1
InChIKeyAAHHGEULGBIDPR-SOGZYWJSSA-N
MW672.65 g/mol
LogP4.90
Rot. Bonds7

About 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea

1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea (PubChem CID 169075822) has the molecular formula C31H35F7N6O3 and a molecular weight of 672.65 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
PubChem CID169075822
Molecular FormulaC31H35F7N6O3
Molecular Weight672.65 g/mol
Exact Mass672.27
IUPAC Name1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
SMILESCOc1cc(F)c([C@@H]2CN(c3nccc(N4C[C@@H]5C[C@H]4CN5C)c3C(F)(F)F)C(=O)[C@H]2NC(=O)NC2CCC(C(F)F)CC2)c(F)c1
InChIInChI=1S/C31H35F7N6O3/c1-42-12-18-9-17(42)13-43(18)23-7-8-39-28(25(23)31(36,37)38)44-14-20(24-21(32)10-19(47-2)11-22(24)33)26(29(44)45)41-30(46)40-16-5-3-15(4-6-16)27(34)35/h7-8,10-11,15-18,20,26-27H,3-6,9,12-14H2,1-2H3,(H2,40,41,46)/t15?,16?,17-,18-,20-,26-/m0/s1
InChIKeyAAHHGEULGBIDPR-SOGZYWJSSA-N
XLogP4.90
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.65
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea with MolForge

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Related Compounds

1-(5-chloro-2-pyridinyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 122582903
US20230303513, Example 15
CID 169075807
US20230303513, Example 10
CID 169075842
US20230348426, Example 42
CID 169319013
US20230348426, Example 528
CID 169319236
US20230348426, Example 718
CID 169319364
1-(4-aminopyridin-2-yl)-N-(4-methoxybenzyl)-4-phenylpiperidine-4-carboxamide
CID 44573291
8-[4-[4-(Trifluoromethoxy)phenyl]pyridin-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 90718222
2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-(2-methylprop-2-enyl)propanamide
CID 117710982
N-[(2R)-butan-2-yl]-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide
CID 118919506
N-(2,2-difluoroethyl)-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)pyridin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide
CID 118919515
2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide
CID 118919516

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea (CID 169075822) is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea is COc1cc(F)c([C@@H]2CN(c3nccc(N4C[C@@H]5C[C@H]4CN5C)c3C(F)(F)F)C(=O)[C@H]2NC(=O)NC2CCC(C(F)F)CC2)c(F)c1.
What is the InChIKey of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?
The InChIKey is AAHHGEULGBIDPR-SOGZYWJSSA-N. The full InChI is InChI=1S/C31H35F7N6O3/c1-42-12-18-9-17(42)13-43(18)23-7-8-39-28(25(23)31(36,37)38)44-14-20(24-21(32)10-19(47-2)11-22(24)33)26(29(44)45)41-30(46)40-16-5-3-15(4-6-16)27(34)35/h7-8,10-11,15-18,20,26-27H,3-6,9,12-14H2,1-2H3,(H2,40,41,46)/t15?,16?,17-,18-,20-,26-/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea has a molecular weight of 672.65 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 169075822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).