(2R)-2-[4-butyl-5-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]cyclohexan-1-one

C31H45FN6O4 — CID 170028828

IUPAC(2R)-2-[4-butyl-5-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]cyclohexan-1-one
SMILESCCCCc1c([C@H]2CCCCC2=O)noc1-c1nc(O[C@@H](C)[C@@H]2C[C@@H](F)CN2C)cc(N2CCN(C)C3(COC3)C2)n1
InChIInChI=1S/C31H45FN6O4/c1-5-6-9-23-28(22-10-7-8-11-25(22)39)35-42-29(23)30-33-26(38-13-12-37(4)31(17-38)18-40-19-31)15-27(34-30)41-20(2)24-14-21(32)16-36(24)3/h15,20-22,24H,5-14,16-19H2,1-4H3/t20-,21+,22-,24-/m0/s1
InChIKeyFSDYFABMHCLPNQ-KHUIQGCPSA-N
MW584.74 g/mol
LogP4.03
Rot. Bonds9

About (2R)-2-[4-butyl-5-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]cyclohexan-1-one

(2R)-2-[4-butyl-5-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]cyclohexan-1-one (PubChem CID 170028828) has the molecular formula C31H45FN6O4 and a molecular weight of 584.74 g/mol. Its IUPAC name is (2R)-2-[4-butyl-5-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-[4-butyl-5-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]cyclohexan-1-one
PubChem CID170028828
Molecular FormulaC31H45FN6O4
Molecular Weight584.74 g/mol
Exact Mass584.35
IUPAC Name(2R)-2-[4-butyl-5-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]cyclohexan-1-one
SMILESCCCCc1c([C@H]2CCCCC2=O)noc1-c1nc(O[C@@H](C)[C@@H]2C[C@@H](F)CN2C)cc(N2CCN(C)C3(COC3)C2)n1
InChIInChI=1S/C31H45FN6O4/c1-5-6-9-23-28(22-10-7-8-11-25(22)39)35-42-29(23)30-33-26(38-13-12-37(4)31(17-38)18-40-19-31)15-27(34-30)41-20(2)24-14-21(32)16-36(24)3/h15,20-22,24H,5-14,16-19H2,1-4H3/t20-,21+,22-,24-/m0/s1
InChIKeyFSDYFABMHCLPNQ-KHUIQGCPSA-N
XLogP4.03
TPSA97.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.74
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[4-butyl-5-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-butyl-5-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]cyclohexan-1-one?
The IUPAC name of (2R)-2-[4-butyl-5-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]cyclohexan-1-one (CID 170028828) is (2R)-2-[4-butyl-5-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]cyclohexan-1-one.
What is the SMILES notation for (2R)-2-[4-butyl-5-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]cyclohexan-1-one?
The canonical SMILES for (2R)-2-[4-butyl-5-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]cyclohexan-1-one is CCCCc1c([C@H]2CCCCC2=O)noc1-c1nc(O[C@@H](C)[C@@H]2C[C@@H](F)CN2C)cc(N2CCN(C)C3(COC3)C2)n1.
What is the InChIKey of (2R)-2-[4-butyl-5-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]cyclohexan-1-one?
The InChIKey is FSDYFABMHCLPNQ-KHUIQGCPSA-N. The full InChI is InChI=1S/C31H45FN6O4/c1-5-6-9-23-28(22-10-7-8-11-25(22)39)35-42-29(23)30-33-26(38-13-12-37(4)31(17-38)18-40-19-31)15-27(34-30)41-20(2)24-14-21(32)16-36(24)3/h15,20-22,24H,5-14,16-19H2,1-4H3/t20-,21+,22-,24-/m0/s1.
What are the key properties of (2R)-2-[4-butyl-5-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]cyclohexan-1-one?
(2R)-2-[4-butyl-5-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]cyclohexan-1-one has a molecular weight of 584.74 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-butyl-5-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]cyclohexan-1-one is sourced from PubChem (CID 170028828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).