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

C29H34F7N5O4 — CID 169075801

IUPAC1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
SMILESCOc1cc(F)c([C@@H]2CN(c3nccc(NCC(C)(C)O)c3C(F)(F)F)C(=O)[C@H]2NC(=O)NC2CCC(C(F)F)CC2)c(F)c1
InChIInChI=1S/C29H34F7N5O4/c1-28(2,44)13-38-20-8-9-37-25(22(20)29(34,35)36)41-12-17(21-18(30)10-16(45-3)11-19(21)31)23(26(41)42)40-27(43)39-15-6-4-14(5-7-15)24(32)33/h8-11,14-15,17,23-24,44H,4-7,12-13H2,1-3H3,(H,37,38)(H2,39,40,43)/t14?,15?,17-,23-/m0/s1
InChIKeyQKNFGIWUEQESAI-BLMJYLKSSA-N
MW649.61 g/mol
LogP5.19
Rot. Bonds9

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

1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea (PubChem CID 169075801) has the molecular formula C29H34F7N5O4 and a molecular weight of 649.61 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-[(2-hydroxy-2-methylpropyl)amino]-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-[(2-hydroxy-2-methylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
PubChem CID169075801
Molecular FormulaC29H34F7N5O4
Molecular Weight649.61 g/mol
Exact Mass649.25
IUPAC Name1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
SMILESCOc1cc(F)c([C@@H]2CN(c3nccc(NCC(C)(C)O)c3C(F)(F)F)C(=O)[C@H]2NC(=O)NC2CCC(C(F)F)CC2)c(F)c1
InChIInChI=1S/C29H34F7N5O4/c1-28(2,44)13-38-20-8-9-37-25(22(20)29(34,35)36)41-12-17(21-18(30)10-16(45-3)11-19(21)31)23(26(41)42)40-27(43)39-15-6-4-14(5-7-15)24(32)33/h8-11,14-15,17,23-24,44H,4-7,12-13H2,1-3H3,(H,37,38)(H2,39,40,43)/t14?,15?,17-,23-/m0/s1
InChIKeyQKNFGIWUEQESAI-BLMJYLKSSA-N
XLogP5.19
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.61
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-[(2-hydroxy-2-methylpropyl)amino]-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
N-[2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxamide
CID 117949072
1-(5-chloro-2-pyridinyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 122582903
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid
CID 140859344
US20230303513, Example 15
CID 169075807
US20230303513, Example 96
CID 169075822
US20230303513, Example 10
CID 169075842
US20230348426, Example 42
CID 169319013
US20230348426, Example 524
CID 169319014
US20230348426, Example 528
CID 169319236
US20230348426, Example 718
CID 169319364

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-[(2-hydroxy-2-methylpropyl)amino]-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-[(2-hydroxy-2-methylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea (CID 169075801) is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-[(2-hydroxy-2-methylpropyl)amino]-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-[(2-hydroxy-2-methylpropyl)amino]-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-[(2-hydroxy-2-methylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea is COc1cc(F)c([C@@H]2CN(c3nccc(NCC(C)(C)O)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-[(2-hydroxy-2-methylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?
The InChIKey is QKNFGIWUEQESAI-BLMJYLKSSA-N. The full InChI is InChI=1S/C29H34F7N5O4/c1-28(2,44)13-38-20-8-9-37-25(22(20)29(34,35)36)41-12-17(21-18(30)10-16(45-3)11-19(21)31)23(26(41)42)40-27(43)39-15-6-4-14(5-7-15)24(32)33/h8-11,14-15,17,23-24,44H,4-7,12-13H2,1-3H3,(H,37,38)(H2,39,40,43)/t14?,15?,17-,23-/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea has a molecular weight of 649.61 g/mol, XLogP of 5.19, 9 rotatable bonds, 4 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-[(2-hydroxy-2-methylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 169075801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).