3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-4-one

C30H36F3N7O3 — CID 166627517

IUPAC3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-4-one
SMILESCn1nc(C(F)(F)F)cc1-c1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCNC[C@H]3c3ccccc3)CC23CCCC3)cn1
InChIInChI=1S/C30H36F3N7O3/c1-37-23(16-25(36-37)30(31,32)33)22-15-26(41)39(20-35-22)19-29(43)11-13-38(18-28(29)9-5-6-10-28)27(42)40-14-12-34-17-24(40)21-7-3-2-4-8-21/h2-4,7-8,15-16,20,24,34,43H,5-6,9-14,17-19H2,1H3/t24-,29+/m0/s1
InChIKeyFZXDAEWPXQVGNF-PWUYWRBVSA-N
MW599.66 g/mol
LogP3.43
Rot. Bonds4

About 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-4-one

3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-4-one (PubChem CID 166627517) has the molecular formula C30H36F3N7O3 and a molecular weight of 599.66 g/mol. Its IUPAC name is 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-4-one
PubChem CID166627517
Molecular FormulaC30H36F3N7O3
Molecular Weight599.66 g/mol
Exact Mass599.28
IUPAC Name3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-4-one
SMILESCn1nc(C(F)(F)F)cc1-c1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCNC[C@H]3c3ccccc3)CC23CCCC3)cn1
InChIInChI=1S/C30H36F3N7O3/c1-37-23(16-25(36-37)30(31,32)33)22-15-26(41)39(20-35-22)19-29(43)11-13-38(18-28(29)9-5-6-10-28)27(42)40-14-12-34-17-24(40)21-7-3-2-4-8-21/h2-4,7-8,15-16,20,24,34,43H,5-6,9-14,17-19H2,1H3/t24-,29+/m0/s1
InChIKeyFZXDAEWPXQVGNF-PWUYWRBVSA-N
XLogP3.43
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.66
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-4-one?
The IUPAC name of 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-4-one (CID 166627517) is 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-4-one.
What is the SMILES notation for 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-4-one?
The canonical SMILES for 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-4-one is Cn1nc(C(F)(F)F)cc1-c1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCNC[C@H]3c3ccccc3)CC23CCCC3)cn1.
What is the InChIKey of 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-4-one?
The InChIKey is FZXDAEWPXQVGNF-PWUYWRBVSA-N. The full InChI is InChI=1S/C30H36F3N7O3/c1-37-23(16-25(36-37)30(31,32)33)22-15-26(41)39(20-35-22)19-29(43)11-13-38(18-28(29)9-5-6-10-28)27(42)40-14-12-34-17-24(40)21-7-3-2-4-8-21/h2-4,7-8,15-16,20,24,34,43H,5-6,9-14,17-19H2,1H3/t24-,29+/m0/s1.
What are the key properties of 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-4-one?
3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-4-one has a molecular weight of 599.66 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-4-one is sourced from PubChem (CID 166627517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).