2-[[5-[[(4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxypyrimidin-4-yl]amino]spiro[3.3]heptane-6-carboxylic acid

C29H31F4N5O5 — CID 177031468

IUPAC2-[[5-[[(4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxypyrimidin-4-yl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCOc1ncnc(NC2CC3(C2)CC(C(=O)O)C3)c1C(=O)NC1C2CC[C@H](C2)C1C(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C29H31F4N5O5/c1-43-26-21(23(34-12-35-26)36-17-10-28(11-17)8-15(9-28)27(41)42)25(40)38-22-14-3-2-13(6-14)20(22)24(39)37-16-4-5-19(30)18(7-16)29(31,32)33/h4-5,7,12-15,17,20,22H,2-3,6,8-11H2,1H3,(H,37,39)(H,38,40)(H,41,42)(H,34,35,36)/t13-,14?,15?,17?,20?,22?,28?/m1/s1
InChIKeyGPWCLRKYKDOJMD-UHFGNOPKSA-N
MW605.59 g/mol
LogP4.48
Rot. Bonds8

About 2-[[5-[[(4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxypyrimidin-4-yl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[5-[[(4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxypyrimidin-4-yl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 177031468) has the molecular formula C29H31F4N5O5 and a molecular weight of 605.59 g/mol. Its IUPAC name is 2-[[5-[[(4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxypyrimidin-4-yl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[5-[[(4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxypyrimidin-4-yl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID177031468
Molecular FormulaC29H31F4N5O5
Molecular Weight605.59 g/mol
Exact Mass605.23
IUPAC Name2-[[5-[[(4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxypyrimidin-4-yl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCOc1ncnc(NC2CC3(C2)CC(C(=O)O)C3)c1C(=O)NC1C2CC[C@H](C2)C1C(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C29H31F4N5O5/c1-43-26-21(23(34-12-35-26)36-17-10-28(11-17)8-15(9-28)27(41)42)25(40)38-22-14-3-2-13(6-14)20(22)24(39)37-16-4-5-19(30)18(7-16)29(31,32)33/h4-5,7,12-15,17,20,22H,2-3,6,8-11H2,1H3,(H,37,39)(H,38,40)(H,41,42)(H,34,35,36)/t13-,14?,15?,17?,20?,22?,28?/m1/s1
InChIKeyGPWCLRKYKDOJMD-UHFGNOPKSA-N
XLogP4.48
TPSA142.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.59
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[[(4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxypyrimidin-4-yl]amino]spiro[3.3]heptane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[(4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxypyrimidin-4-yl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[5-[[(4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxypyrimidin-4-yl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 177031468) is 2-[[5-[[(4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxypyrimidin-4-yl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[5-[[(4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxypyrimidin-4-yl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[5-[[(4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxypyrimidin-4-yl]amino]spiro[3.3]heptane-6-carboxylic acid is COc1ncnc(NC2CC3(C2)CC(C(=O)O)C3)c1C(=O)NC1C2CC[C@H](C2)C1C(=O)Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[5-[[(4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxypyrimidin-4-yl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is GPWCLRKYKDOJMD-UHFGNOPKSA-N. The full InChI is InChI=1S/C29H31F4N5O5/c1-43-26-21(23(34-12-35-26)36-17-10-28(11-17)8-15(9-28)27(41)42)25(40)38-22-14-3-2-13(6-14)20(22)24(39)37-16-4-5-19(30)18(7-16)29(31,32)33/h4-5,7,12-15,17,20,22H,2-3,6,8-11H2,1H3,(H,37,39)(H,38,40)(H,41,42)(H,34,35,36)/t13-,14?,15?,17?,20?,22?,28?/m1/s1.
What are the key properties of 2-[[5-[[(4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxypyrimidin-4-yl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[5-[[(4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxypyrimidin-4-yl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 605.59 g/mol, XLogP of 4.48, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[(4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxypyrimidin-4-yl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 177031468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).