6-[[2,3-difluoro-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide

C32H28F8N6O4 — CID 162543753

IUPAC6-[[2,3-difluoro-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide
SMILESCN1N(Cc2ccc(O[C@@H]3CCNC3)c(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)=C(O)C12CCC2
InChIInChI=1S/C32H28F8N6O4/c1-45-30(8-2-9-30)27(47)24(29(49)46(45)14-16-3-6-22(26(34)25(16)33)50-18-7-10-41-13-18)28(48)44-20-5-4-17(31(35,36)37)11-19(20)21-12-23(32(38,39)40)43-15-42-21/h3-6,11-12,15,18,41,47H,2,7-10,13-14H2,1H3,(H,44,48)/t18-/m1/s1
InChIKeyRBKBYPPLDWDUPN-GOSISDBHSA-N
MW712.60 g/mol
LogP5.76
Rot. Bonds7

About 6-[[2,3-difluoro-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide

6-[[2,3-difluoro-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide (PubChem CID 162543753) has the molecular formula C32H28F8N6O4 and a molecular weight of 712.60 g/mol. Its IUPAC name is 6-[[2,3-difluoro-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide.

Molecular Properties

Compound Name6-[[2,3-difluoro-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide
PubChem CID162543753
Molecular FormulaC32H28F8N6O4
Molecular Weight712.60 g/mol
Exact Mass712.20
IUPAC Name6-[[2,3-difluoro-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide
SMILESCN1N(Cc2ccc(O[C@@H]3CCNC3)c(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)=C(O)C12CCC2
InChIInChI=1S/C32H28F8N6O4/c1-45-30(8-2-9-30)27(47)24(29(49)46(45)14-16-3-6-22(26(34)25(16)33)50-18-7-10-41-13-18)28(48)44-20-5-4-17(31(35,36)37)11-19(20)21-12-23(32(38,39)40)43-15-42-21/h3-6,11-12,15,18,41,47H,2,7-10,13-14H2,1H3,(H,44,48)/t18-/m1/s1
InChIKeyRBKBYPPLDWDUPN-GOSISDBHSA-N
XLogP5.76
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.60
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[2,3-difluoro-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide?
The IUPAC name of 6-[[2,3-difluoro-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide (CID 162543753) is 6-[[2,3-difluoro-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide.
What is the SMILES notation for 6-[[2,3-difluoro-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide?
The canonical SMILES for 6-[[2,3-difluoro-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide is CN1N(Cc2ccc(O[C@@H]3CCNC3)c(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)=C(O)C12CCC2.
What is the InChIKey of 6-[[2,3-difluoro-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide?
The InChIKey is RBKBYPPLDWDUPN-GOSISDBHSA-N. The full InChI is InChI=1S/C32H28F8N6O4/c1-45-30(8-2-9-30)27(47)24(29(49)46(45)14-16-3-6-22(26(34)25(16)33)50-18-7-10-41-13-18)28(48)44-20-5-4-17(31(35,36)37)11-19(20)21-12-23(32(38,39)40)43-15-42-21/h3-6,11-12,15,18,41,47H,2,7-10,13-14H2,1H3,(H,44,48)/t18-/m1/s1.
What are the key properties of 6-[[2,3-difluoro-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide?
6-[[2,3-difluoro-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide has a molecular weight of 712.60 g/mol, XLogP of 5.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2,3-difluoro-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide is sourced from PubChem (CID 162543753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).