7-[[(2S,5R)-5-[(3,3-difluoroazetidin-1-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane

C32H44F3N7O5S — CID 174217797

IUPAC7-[[(2S,5R)-5-[(3,3-difluoroazetidin-1-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](N(N4CC(F)(F)C4)S(=O)O)CO3)CC2)C1)C(C)C
InChIInChI=1S/C32H44F3N7O5S/c1-4-41(22(2)3)30(43)26-13-23(33)5-8-27(26)47-28-14-36-21-37-29(28)39-17-31(18-39)9-11-38(12-10-31)15-25-7-6-24(16-46-25)42(48(44)45)40-19-32(34,35)20-40/h5,8,13-14,21-22,24-25H,4,6-7,9-12,15-20H2,1-3H3,(H,44,45)/t24-,25+/m1/s1
InChIKeyFTENYUCPNZNEOD-RPBOFIJWSA-N
MW695.81 g/mol
LogP4.03
Rot. Bonds11

About 7-[[(2S,5R)-5-[(3,3-difluoroazetidin-1-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane

7-[[(2S,5R)-5-[(3,3-difluoroazetidin-1-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane (PubChem CID 174217797) has the molecular formula C32H44F3N7O5S and a molecular weight of 695.81 g/mol. Its IUPAC name is 7-[[(2S,5R)-5-[(3,3-difluoroazetidin-1-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane.

Molecular Properties

Compound Name7-[[(2S,5R)-5-[(3,3-difluoroazetidin-1-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane
PubChem CID174217797
Molecular FormulaC32H44F3N7O5S
Molecular Weight695.81 g/mol
Exact Mass695.31
IUPAC Name7-[[(2S,5R)-5-[(3,3-difluoroazetidin-1-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](N(N4CC(F)(F)C4)S(=O)O)CO3)CC2)C1)C(C)C
InChIInChI=1S/C32H44F3N7O5S/c1-4-41(22(2)3)30(43)26-13-23(33)5-8-27(26)47-28-14-36-21-37-29(28)39-17-31(18-39)9-11-38(12-10-31)15-25-7-6-24(16-46-25)42(48(44)45)40-19-32(34,35)20-40/h5,8,13-14,21-22,24-25H,4,6-7,9-12,15-20H2,1-3H3,(H,44,45)/t24-,25+/m1/s1
InChIKeyFTENYUCPNZNEOD-RPBOFIJWSA-N
XLogP4.03
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.81
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 7-[[(2S,5R)-5-[(3,3-difluoroazetidin-1-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane 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 7-[[(2S,5R)-5-[(3,3-difluoroazetidin-1-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane?
The IUPAC name of 7-[[(2S,5R)-5-[(3,3-difluoroazetidin-1-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane (CID 174217797) is 7-[[(2S,5R)-5-[(3,3-difluoroazetidin-1-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane.
What is the SMILES notation for 7-[[(2S,5R)-5-[(3,3-difluoroazetidin-1-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane?
The canonical SMILES for 7-[[(2S,5R)-5-[(3,3-difluoroazetidin-1-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](N(N4CC(F)(F)C4)S(=O)O)CO3)CC2)C1)C(C)C.
What is the InChIKey of 7-[[(2S,5R)-5-[(3,3-difluoroazetidin-1-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane?
The InChIKey is FTENYUCPNZNEOD-RPBOFIJWSA-N. The full InChI is InChI=1S/C32H44F3N7O5S/c1-4-41(22(2)3)30(43)26-13-23(33)5-8-27(26)47-28-14-36-21-37-29(28)39-17-31(18-39)9-11-38(12-10-31)15-25-7-6-24(16-46-25)42(48(44)45)40-19-32(34,35)20-40/h5,8,13-14,21-22,24-25H,4,6-7,9-12,15-20H2,1-3H3,(H,44,45)/t24-,25+/m1/s1.
What are the key properties of 7-[[(2S,5R)-5-[(3,3-difluoroazetidin-1-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane?
7-[[(2S,5R)-5-[(3,3-difluoroazetidin-1-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane has a molecular weight of 695.81 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S,5R)-5-[(3,3-difluoroazetidin-1-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane is sourced from PubChem (CID 174217797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).