1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea

C26H30F4N4O4 — CID 169075813

IUPAC1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
SMILESCOc1cc(F)c([C@H]2[C@H](NC(=O)NC3CCC(C(F)F)CC3)C(=O)N(c3ncccc3OC)[C@H]2C)c(F)c1
InChIInChI=1S/C26H30F4N4O4/c1-13-20(21-17(27)11-16(37-2)12-18(21)28)22(25(35)34(13)24-19(38-3)5-4-10-31-24)33-26(36)32-15-8-6-14(7-9-15)23(29)30/h4-5,10-15,20,22-23H,6-9H2,1-3H3,(H2,32,33,36)/t13-,14?,15?,20-,22-/m0/s1
InChIKeyHNSZXEOVVBUSOP-WLLLKUKJSA-N
MW538.54 g/mol
LogP4.39
Rot. Bonds7

About 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea

1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea (PubChem CID 169075813) has the molecular formula C26H30F4N4O4 and a molecular weight of 538.54 g/mol. Its IUPAC name is 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
PubChem CID169075813
Molecular FormulaC26H30F4N4O4
Molecular Weight538.54 g/mol
Exact Mass538.22
IUPAC Name1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
SMILESCOc1cc(F)c([C@H]2[C@H](NC(=O)NC3CCC(C(F)F)CC3)C(=O)N(c3ncccc3OC)[C@H]2C)c(F)c1
InChIInChI=1S/C26H30F4N4O4/c1-13-20(21-17(27)11-16(37-2)12-18(21)28)22(25(35)34(13)24-19(38-3)5-4-10-31-24)33-26(36)32-15-8-6-14(7-9-15)23(29)30/h4-5,10-15,20,22-23H,6-9H2,1-3H3,(H2,32,33,36)/t13-,14?,15?,20-,22-/m0/s1
InChIKeyHNSZXEOVVBUSOP-WLLLKUKJSA-N
XLogP4.39
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.54
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

Tak-915
CID 72190879
1-[(3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122582983
cis-(1S,3R)-3-acetamido-N-[4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 53373586
N-((1R)-1-(3-fluoro-4-(trifluoromethoxy)phenyl)-2-methoxyethyl)-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide
CID 117949248
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 39
CID 169319132
US20230348426, Example 528
CID 169319236

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea (CID 169075813) is 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea is COc1cc(F)c([C@H]2[C@H](NC(=O)NC3CCC(C(F)F)CC3)C(=O)N(c3ncccc3OC)[C@H]2C)c(F)c1.
What is the InChIKey of 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?
The InChIKey is HNSZXEOVVBUSOP-WLLLKUKJSA-N. The full InChI is InChI=1S/C26H30F4N4O4/c1-13-20(21-17(27)11-16(37-2)12-18(21)28)22(25(35)34(13)24-19(38-3)5-4-10-31-24)33-26(36)32-15-8-6-14(7-9-15)23(29)30/h4-5,10-15,20,22-23H,6-9H2,1-3H3,(H2,32,33,36)/t13-,14?,15?,20-,22-/m0/s1.
What are the key properties of 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?
1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea has a molecular weight of 538.54 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 169075813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).