(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-pyrimidin-2-yl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

C27H32FN5O3S — CID 44515351

IUPAC(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-pyrimidin-2-yl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(c2ncccn2)S(=O)(=O)N3c2cccc(F)c2)c1
InChIInChI=1S/C27H32FN5O3S/c1-20(2)36-25-10-4-7-22(15-25)18-31-14-11-27(17-21(31)3)19-32(26-29-12-6-13-30-26)37(34,35)33(27)24-9-5-8-23(28)16-24/h4-10,12-13,15-16,20-21H,11,14,17-19H2,1-3H3/t21-,27+/m0/s1
InChIKeyCPNYKYVZIZDRFM-KDYSTLNUSA-N
MW525.65 g/mol
LogP4.40
Rot. Bonds6

About (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-pyrimidin-2-yl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-pyrimidin-2-yl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (PubChem CID 44515351) has the molecular formula C27H32FN5O3S and a molecular weight of 525.65 g/mol. Its IUPAC name is (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-pyrimidin-2-yl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.

Molecular Properties

Compound Name(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-pyrimidin-2-yl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
PubChem CID44515351
Molecular FormulaC27H32FN5O3S
Molecular Weight525.65 g/mol
Exact Mass525.22
IUPAC Name(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-pyrimidin-2-yl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(c2ncccn2)S(=O)(=O)N3c2cccc(F)c2)c1
InChIInChI=1S/C27H32FN5O3S/c1-20(2)36-25-10-4-7-22(15-25)18-31-14-11-27(17-21(31)3)19-32(26-29-12-6-13-30-26)37(34,35)33(27)24-9-5-8-23(28)16-24/h4-10,12-13,15-16,20-21H,11,14,17-19H2,1-3H3/t21-,27+/m0/s1
InChIKeyCPNYKYVZIZDRFM-KDYSTLNUSA-N
XLogP4.40
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-pyrimidin-2-yl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-pyrimidin-2-yl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The IUPAC name of (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-pyrimidin-2-yl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (CID 44515351) is (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-pyrimidin-2-yl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.
What is the SMILES notation for (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-pyrimidin-2-yl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The canonical SMILES for (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-pyrimidin-2-yl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(c2ncccn2)S(=O)(=O)N3c2cccc(F)c2)c1.
What is the InChIKey of (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-pyrimidin-2-yl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The InChIKey is CPNYKYVZIZDRFM-KDYSTLNUSA-N. The full InChI is InChI=1S/C27H32FN5O3S/c1-20(2)36-25-10-4-7-22(15-25)18-31-14-11-27(17-21(31)3)19-32(26-29-12-6-13-30-26)37(34,35)33(27)24-9-5-8-23(28)16-24/h4-10,12-13,15-16,20-21H,11,14,17-19H2,1-3H3/t21-,27+/m0/s1.
What are the key properties of (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-pyrimidin-2-yl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-pyrimidin-2-yl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide has a molecular weight of 525.65 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-pyrimidin-2-yl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is sourced from PubChem (CID 44515351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).