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

C30H34F7N5O4 — CID 169075831

IUPAC1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
SMILESCOc1cc(F)c([C@@H]2CN(c3nccc(N4CCC(C)(O)C4)c3C(F)(F)F)C(=O)[C@H]2NC(=O)NC2CCC(C(F)F)CC2)c(F)c1
InChIInChI=1S/C30H34F7N5O4/c1-29(45)8-10-41(14-29)21-7-9-38-26(23(21)30(35,36)37)42-13-18(22-19(31)11-17(46-2)12-20(22)32)24(27(42)43)40-28(44)39-16-5-3-15(4-6-16)25(33)34/h7,9,11-12,15-16,18,24-25,45H,3-6,8,10,13-14H2,1-2H3,(H2,39,40,44)/t15?,16?,18-,24-,29?/m0/s1
InChIKeyHVVRAUTUOVJVSW-XJLJGEERSA-N
MW661.62 g/mol
LogP4.97
Rot. Bonds7

About 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(3-hydroxy-3-methylpyrrolidin-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-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea (PubChem CID 169075831) has the molecular formula C30H34F7N5O4 and a molecular weight of 661.62 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(3-hydroxy-3-methylpyrrolidin-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-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
PubChem CID169075831
Molecular FormulaC30H34F7N5O4
Molecular Weight661.62 g/mol
Exact Mass661.25
IUPAC Name1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
SMILESCOc1cc(F)c([C@@H]2CN(c3nccc(N4CCC(C)(O)C4)c3C(F)(F)F)C(=O)[C@H]2NC(=O)NC2CCC(C(F)F)CC2)c(F)c1
InChIInChI=1S/C30H34F7N5O4/c1-29(45)8-10-41(14-29)21-7-9-38-26(23(21)30(35,36)37)42-13-18(22-19(31)11-17(46-2)12-20(22)32)24(27(42)43)40-28(44)39-16-5-3-15(4-6-16)25(33)34/h7,9,11-12,15-16,18,24-25,45H,3-6,8,10,13-14H2,1-2H3,(H2,39,40,44)/t15?,16?,18-,24-,29?/m0/s1
InChIKeyHVVRAUTUOVJVSW-XJLJGEERSA-N
XLogP4.97
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.62
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(3-hydroxy-3-methylpyrrolidin-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-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea (CID 169075831) is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(3-hydroxy-3-methylpyrrolidin-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-methylpyrrolidin-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-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea is COc1cc(F)c([C@@H]2CN(c3nccc(N4CCC(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-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?
The InChIKey is HVVRAUTUOVJVSW-XJLJGEERSA-N. The full InChI is InChI=1S/C30H34F7N5O4/c1-29(45)8-10-41(14-29)21-7-9-38-26(23(21)30(35,36)37)42-13-18(22-19(31)11-17(46-2)12-20(22)32)24(27(42)43)40-28(44)39-16-5-3-15(4-6-16)25(33)34/h7,9,11-12,15-16,18,24-25,45H,3-6,8,10,13-14H2,1-2H3,(H2,39,40,44)/t15?,16?,18-,24-,29?/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(3-hydroxy-3-methylpyrrolidin-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-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea has a molecular weight of 661.62 g/mol, XLogP of 4.97, 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-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 169075831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).