(3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C31H43F2N5O3 — CID 69413656

IUPAC(3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(F)cc3F)c1C)CC2
InChIInChI=1S/C31H43F2N5O3/c1-4-5-15-37-28(39)26(19-30(41)11-7-6-8-12-30)34-29(40)31(37)13-16-36(17-14-31)20-24-21(2)35-38(22(24)3)27-10-9-23(32)18-25(27)33/h9-10,18,26,41H,4-8,11-17,19-20H2,1-3H3,(H,34,40)/t26-/m1/s1
InChIKeyHKOCBDBPKCHPTA-AREMUKBSSA-N
MW571.71 g/mol
LogP4.31
Rot. Bonds8

About (3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

(3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 69413656) has the molecular formula C31H43F2N5O3 and a molecular weight of 571.71 g/mol. Its IUPAC name is (3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID69413656
Molecular FormulaC31H43F2N5O3
Molecular Weight571.71 g/mol
Exact Mass571.33
IUPAC Name(3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(F)cc3F)c1C)CC2
InChIInChI=1S/C31H43F2N5O3/c1-4-5-15-37-28(39)26(19-30(41)11-7-6-8-12-30)34-29(40)31(37)13-16-36(17-14-31)20-24-21(2)35-38(22(24)3)27-10-9-23(32)18-25(27)33/h9-10,18,26,41H,4-8,11-17,19-20H2,1-3H3,(H,34,40)/t26-/m1/s1
InChIKeyHKOCBDBPKCHPTA-AREMUKBSSA-N
XLogP4.31
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.71
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 69413656) is (3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for (3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(F)cc3F)c1C)CC2.
What is the InChIKey of (3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is HKOCBDBPKCHPTA-AREMUKBSSA-N. The full InChI is InChI=1S/C31H43F2N5O3/c1-4-5-15-37-28(39)26(19-30(41)11-7-6-8-12-30)34-29(40)31(37)13-16-36(17-14-31)20-24-21(2)35-38(22(24)3)27-10-9-23(32)18-25(27)33/h9-10,18,26,41H,4-8,11-17,19-20H2,1-3H3,(H,34,40)/t26-/m1/s1.
What are the key properties of (3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
(3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 571.71 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 69413656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).