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

C32H37F2N5O3 — CID 146627558

IUPAC6-[2-(difluoromethyl)phenyl]-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
SMILESO=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3C(F)F)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIInChI=1S/C32H37F2N5O3/c33-29(34)25-11-5-4-10-24(25)26-18-28(40)38(22-36-26)21-32(42)14-16-37(20-31(32)12-6-7-13-31)30(41)39-17-15-35-19-27(39)23-8-2-1-3-9-23/h1-5,8-11,18,22,27,29,35,42H,6-7,12-17,19-21H2/t27-,32+/m0/s1
InChIKeyNYTHNWUBQXRZAU-QVWWMRLHSA-N
MW577.68 g/mol
LogP4.61
Rot. Bonds5

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

6-[2-(difluoromethyl)phenyl]-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one (PubChem CID 146627558) has the molecular formula C32H37F2N5O3 and a molecular weight of 577.68 g/mol. Its IUPAC name is 6-[2-(difluoromethyl)phenyl]-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(difluoromethyl)phenyl]-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
PubChem CID146627558
Molecular FormulaC32H37F2N5O3
Molecular Weight577.68 g/mol
Exact Mass577.29
IUPAC Name6-[2-(difluoromethyl)phenyl]-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
SMILESO=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3C(F)F)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIInChI=1S/C32H37F2N5O3/c33-29(34)25-11-5-4-10-24(25)26-18-28(40)38(22-36-26)21-32(42)14-16-37(20-31(32)12-6-7-13-31)30(41)39-17-15-35-19-27(39)23-8-2-1-3-9-23/h1-5,8-11,18,22,27,29,35,42H,6-7,12-17,19-21H2/t27-,32+/m0/s1
InChIKeyNYTHNWUBQXRZAU-QVWWMRLHSA-N
XLogP4.61
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.68
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(difluoromethyl)phenyl]-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-[2-(difluoromethyl)phenyl]-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one (CID 146627558) is 6-[2-(difluoromethyl)phenyl]-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(difluoromethyl)phenyl]-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-[2-(difluoromethyl)phenyl]-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one is O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3C(F)F)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1.
What is the InChIKey of 6-[2-(difluoromethyl)phenyl]-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?
The InChIKey is NYTHNWUBQXRZAU-QVWWMRLHSA-N. The full InChI is InChI=1S/C32H37F2N5O3/c33-29(34)25-11-5-4-10-24(25)26-18-28(40)38(22-36-26)21-32(42)14-16-37(20-31(32)12-6-7-13-31)30(41)39-17-15-35-19-27(39)23-8-2-1-3-9-23/h1-5,8-11,18,22,27,29,35,42H,6-7,12-17,19-21H2/t27-,32+/m0/s1.
What are the key properties of 6-[2-(difluoromethyl)phenyl]-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?
6-[2-(difluoromethyl)phenyl]-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one has a molecular weight of 577.68 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(difluoromethyl)phenyl]-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 146627558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).