1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)urea

C32H33F5N4O4 — CID 166976037

IUPAC1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)urea
SMILESCOc1cc(F)c([C@H]2C(NC(=O)NC3CCc4cc(OC)ccc4C3(C)C)C(=O)N(c3ncccc3C(F)(F)F)[C@H]2C)c(F)c1
InChIInChI=1S/C32H33F5N4O4/c1-16-25(26-22(33)14-19(45-5)15-23(26)34)27(29(42)41(16)28-21(32(35,36)37)7-6-12-38-28)40-30(43)39-24-11-8-17-13-18(44-4)9-10-20(17)31(24,2)3/h6-7,9-10,12-16,24-25,27H,8,11H2,1-5H3,(H2,39,40,43)/t16-,24?,25-,27?/m0/s1
InChIKeyGILSBDLRNYZXKK-PBRIXIDCSA-N
MW632.63 g/mol
LogP5.88
Rot. Bonds6

About 1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)urea

1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)urea (PubChem CID 166976037) has the molecular formula C32H33F5N4O4 and a molecular weight of 632.63 g/mol. Its IUPAC name is 1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)urea.

Molecular Properties

Compound Name1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)urea
PubChem CID166976037
Molecular FormulaC32H33F5N4O4
Molecular Weight632.63 g/mol
Exact Mass632.24
IUPAC Name1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)urea
SMILESCOc1cc(F)c([C@H]2C(NC(=O)NC3CCc4cc(OC)ccc4C3(C)C)C(=O)N(c3ncccc3C(F)(F)F)[C@H]2C)c(F)c1
InChIInChI=1S/C32H33F5N4O4/c1-16-25(26-22(33)14-19(45-5)15-23(26)34)27(29(42)41(16)28-21(32(35,36)37)7-6-12-38-28)40-30(43)39-24-11-8-17-13-18(44-4)9-10-20(17)31(24,2)3/h6-7,9-10,12-16,24-25,27H,8,11H2,1-5H3,(H2,39,40,43)/t16-,24?,25-,27?/m0/s1
InChIKeyGILSBDLRNYZXKK-PBRIXIDCSA-N
XLogP5.88
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.63
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)urea?
The IUPAC name of 1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)urea (CID 166976037) is 1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)urea.
What is the SMILES notation for 1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)urea?
The canonical SMILES for 1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)urea is COc1cc(F)c([C@H]2C(NC(=O)NC3CCc4cc(OC)ccc4C3(C)C)C(=O)N(c3ncccc3C(F)(F)F)[C@H]2C)c(F)c1.
What is the InChIKey of 1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)urea?
The InChIKey is GILSBDLRNYZXKK-PBRIXIDCSA-N. The full InChI is InChI=1S/C32H33F5N4O4/c1-16-25(26-22(33)14-19(45-5)15-23(26)34)27(29(42)41(16)28-21(32(35,36)37)7-6-12-38-28)40-30(43)39-24-11-8-17-13-18(44-4)9-10-20(17)31(24,2)3/h6-7,9-10,12-16,24-25,27H,8,11H2,1-5H3,(H2,39,40,43)/t16-,24?,25-,27?/m0/s1.
What are the key properties of 1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)urea?
1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)urea has a molecular weight of 632.63 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-(6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)urea is sourced from PubChem (CID 166976037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).