1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(3-hydroxy-3-methylazetidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea

C29H32F7N5O4 — CID 169075811

IUPAC1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(3-hydroxy-3-methylazetidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
SMILESCOc1cc(F)c([C@@H]2CN(c3nccc(N4CC(C)(O)C4)c3C(F)(F)F)C(=O)[C@H]2NC(=O)NC2CCC(C(F)F)CC2)c(F)c1
InChIInChI=1S/C29H32F7N5O4/c1-28(44)12-40(13-28)20-7-8-37-25(22(20)29(34,35)36)41-11-17(21-18(30)9-16(45-2)10-19(21)31)23(26(41)42)39-27(43)38-15-5-3-14(4-6-15)24(32)33/h7-10,14-15,17,23-24,44H,3-6,11-13H2,1-2H3,(H2,38,39,43)/t14?,15?,17-,23-/m0/s1
InChIKeyNDOJNIGRRDACSO-BLMJYLKSSA-N
MW647.59 g/mol
LogP4.58
Rot. Bonds7

About 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(3-hydroxy-3-methylazetidin-1-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-(3-hydroxy-3-methylazetidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea (PubChem CID 169075811) has the molecular formula C29H32F7N5O4 and a molecular weight of 647.59 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(3-hydroxy-3-methylazetidin-1-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-(3-hydroxy-3-methylazetidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
PubChem CID169075811
Molecular FormulaC29H32F7N5O4
Molecular Weight647.59 g/mol
Exact Mass647.23
IUPAC Name1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(3-hydroxy-3-methylazetidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
SMILESCOc1cc(F)c([C@@H]2CN(c3nccc(N4CC(C)(O)C4)c3C(F)(F)F)C(=O)[C@H]2NC(=O)NC2CCC(C(F)F)CC2)c(F)c1
InChIInChI=1S/C29H32F7N5O4/c1-28(44)12-40(13-28)20-7-8-37-25(22(20)29(34,35)36)41-11-17(21-18(30)9-16(45-2)10-19(21)31)23(26(41)42)39-27(43)38-15-5-3-14(4-6-15)24(32)33/h7-10,14-15,17,23-24,44H,3-6,11-13H2,1-2H3,(H2,38,39,43)/t14?,15?,17-,23-/m0/s1
InChIKeyNDOJNIGRRDACSO-BLMJYLKSSA-N
XLogP4.58
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.59
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(3-hydroxy-3-methylazetidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea with MolForge

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Related Compounds

(2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16122691
(2S)-2-[[2-(diethylamino)-5-[ethyl(phenylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16679722
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 96
CID 169075822
US20230348426, Example 524
CID 169319014
US20230348426, Example 46
CID 169319413
(2S)-N-(4-methoxyphenyl)-2-[[5-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;bis(2,2,2-trifluoroacetic acid)
CID 44527976
(2S)-2-[[2-(diethylamino)-5-(N-ethyl-2-fluoroanilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 71727850
(2S)-2-[[2-(diethylamino)-5-(N-ethyl-4-fluoroanilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 71727851
2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-(2-methylcyclopropyl)propanamide
CID 86764593
8-[4-[4-(Trifluoromethoxy)phenyl]pyridin-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 90718222

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(3-hydroxy-3-methylazetidin-1-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-(3-hydroxy-3-methylazetidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea (CID 169075811) is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(3-hydroxy-3-methylazetidin-1-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-(3-hydroxy-3-methylazetidin-1-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-(3-hydroxy-3-methylazetidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea is COc1cc(F)c([C@@H]2CN(c3nccc(N4CC(C)(O)C4)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-(3-hydroxy-3-methylazetidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?
The InChIKey is NDOJNIGRRDACSO-BLMJYLKSSA-N. The full InChI is InChI=1S/C29H32F7N5O4/c1-28(44)12-40(13-28)20-7-8-37-25(22(20)29(34,35)36)41-11-17(21-18(30)9-16(45-2)10-19(21)31)23(26(41)42)39-27(43)38-15-5-3-14(4-6-15)24(32)33/h7-10,14-15,17,23-24,44H,3-6,11-13H2,1-2H3,(H2,38,39,43)/t14?,15?,17-,23-/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(3-hydroxy-3-methylazetidin-1-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-(3-hydroxy-3-methylazetidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea has a molecular weight of 647.59 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 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-(3-hydroxy-3-methylazetidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 169075811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).