1-(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea

C28H24ClF5N4O3 — CID 169075842

IUPAC1-(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
SMILESCOc1cc(F)c([C@@H]2CN(c3ncccc3C(F)(F)F)C(=O)[C@H]2NC(=O)NC2CCc3cc(Cl)ccc3C2)c(F)c1
InChIInChI=1S/C28H24ClF5N4O3/c1-41-18-11-21(30)23(22(31)12-18)19-13-38(25-20(28(32,33)34)3-2-8-35-25)26(39)24(19)37-27(40)36-17-7-5-14-9-16(29)6-4-15(14)10-17/h2-4,6,8-9,11-12,17,19,24H,5,7,10,13H2,1H3,(H2,36,37,40)/t17?,19-,24-/m0/s1
InChIKeyGQFADUNUDDGILT-IDCKRSQJSA-N
MW594.97 g/mol
LogP5.40
Rot. Bonds5

About 1-(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea

1-(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea (PubChem CID 169075842) has the molecular formula C28H24ClF5N4O3 and a molecular weight of 594.97 g/mol. Its IUPAC name is 1-(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
PubChem CID169075842
Molecular FormulaC28H24ClF5N4O3
Molecular Weight594.97 g/mol
Exact Mass594.15
IUPAC Name1-(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
SMILESCOc1cc(F)c([C@@H]2CN(c3ncccc3C(F)(F)F)C(=O)[C@H]2NC(=O)NC2CCc3cc(Cl)ccc3C2)c(F)c1
InChIInChI=1S/C28H24ClF5N4O3/c1-41-18-11-21(30)23(22(31)12-18)19-13-38(25-20(28(32,33)34)3-2-8-35-25)26(39)24(19)37-27(40)36-17-7-5-14-9-16(29)6-4-15(14)10-17/h2-4,6,8-9,11-12,17,19,24H,5,7,10,13H2,1H3,(H2,36,37,40)/t17?,19-,24-/m0/s1
InChIKeyGQFADUNUDDGILT-IDCKRSQJSA-N
XLogP5.40
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.97
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea (CID 169075842) is 1-(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea is COc1cc(F)c([C@@H]2CN(c3ncccc3C(F)(F)F)C(=O)[C@H]2NC(=O)NC2CCc3cc(Cl)ccc3C2)c(F)c1.
What is the InChIKey of 1-(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
The InChIKey is GQFADUNUDDGILT-IDCKRSQJSA-N. The full InChI is InChI=1S/C28H24ClF5N4O3/c1-41-18-11-21(30)23(22(31)12-18)19-13-38(25-20(28(32,33)34)3-2-8-35-25)26(39)24(19)37-27(40)36-17-7-5-14-9-16(29)6-4-15(14)10-17/h2-4,6,8-9,11-12,17,19,24H,5,7,10,13H2,1H3,(H2,36,37,40)/t17?,19-,24-/m0/s1.
What are the key properties of 1-(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
1-(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea has a molecular weight of 594.97 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 169075842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).