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

C29H32F7N5O4 — CID 166976033

IUPAC1-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
SMILESCOc1cc(F)c([C@@H]2CN(c3nccc(N4CCOCC4)c3C(F)(F)F)C(=O)C2NC(=O)NC2CCC(C(F)F)CC2)c(F)c1
InChIInChI=1S/C29H32F7N5O4/c1-44-17-12-19(30)22(20(31)13-17)18-14-41(26-23(29(34,35)36)21(6-7-37-26)40-8-10-45-11-9-40)27(42)24(18)39-28(43)38-16-4-2-15(3-5-16)25(32)33/h6-7,12-13,15-16,18,24-25H,2-5,8-11,14H2,1H3,(H2,38,39,43)/t15?,16?,18-,24?/m0/s1
InChIKeyOSVFDAQBTIMJQU-INAQQPIESA-N
MW647.59 g/mol
LogP4.85
Rot. Bonds7

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

1-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea (PubChem CID 166976033) has the molecular formula C29H32F7N5O4 and a molecular weight of 647.59 g/mol. Its IUPAC name is 1-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
PubChem CID166976033
Molecular FormulaC29H32F7N5O4
Molecular Weight647.59 g/mol
Exact Mass647.23
IUPAC Name1-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
SMILESCOc1cc(F)c([C@@H]2CN(c3nccc(N4CCOCC4)c3C(F)(F)F)C(=O)C2NC(=O)NC2CCC(C(F)F)CC2)c(F)c1
InChIInChI=1S/C29H32F7N5O4/c1-44-17-12-19(30)22(20(31)13-17)18-14-41(26-23(29(34,35)36)21(6-7-37-26)40-8-10-45-11-9-40)27(42)24(18)39-28(43)38-16-4-2-15(3-5-16)25(32)33/h6-7,12-13,15-16,18,24-25H,2-5,8-11,14H2,1H3,(H2,38,39,43)/t15?,16?,18-,24?/m0/s1
InChIKeyOSVFDAQBTIMJQU-INAQQPIESA-N
XLogP4.85
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.59
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea (CID 166976033) is 1-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea is COc1cc(F)c([C@@H]2CN(c3nccc(N4CCOCC4)c3C(F)(F)F)C(=O)C2NC(=O)NC2CCC(C(F)F)CC2)c(F)c1.
What is the InChIKey of 1-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?
The InChIKey is OSVFDAQBTIMJQU-INAQQPIESA-N. The full InChI is InChI=1S/C29H32F7N5O4/c1-44-17-12-19(30)22(20(31)13-17)18-14-41(26-23(29(34,35)36)21(6-7-37-26)40-8-10-45-11-9-40)27(42)24(18)39-28(43)38-16-4-2-15(3-5-16)25(32)33/h6-7,12-13,15-16,18,24-25H,2-5,8-11,14H2,1H3,(H2,38,39,43)/t15?,16?,18-,24?/m0/s1.
What are the key properties of 1-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?
1-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-morpholin-4-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 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 166976033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).