N-ethyl-5-fluoro-N-propan-2-yl-2-[4-[7-[[(2S,5R)-5-(pyridin-3-ylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide

C34H44FN7O5S — CID 166131258

IUPACN-ethyl-5-fluoro-N-propan-2-yl-2-[4-[7-[[(2S,5R)-5-(pyridin-3-ylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](NS(=O)(=O)c4cccnc4)CO3)CC2)C1)C(C)C
InChIInChI=1S/C34H44FN7O5S/c1-4-42(24(2)3)33(43)29-16-25(35)7-10-30(29)47-31-18-37-23-38-32(31)41-21-34(22-41)11-14-40(15-12-34)19-27-9-8-26(20-46-27)39-48(44,45)28-6-5-13-36-17-28/h5-7,10,13,16-18,23-24,26-27,39H,4,8-9,11-12,14-15,19-22H2,1-3H3/t26-,27+/m1/s1
InChIKeyAPYDUTJOFFXKOO-SXOMAYOGSA-N
MW681.84 g/mol
LogP4.10
Rot. Bonds11

About N-ethyl-5-fluoro-N-propan-2-yl-2-[4-[7-[[(2S,5R)-5-(pyridin-3-ylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide

N-ethyl-5-fluoro-N-propan-2-yl-2-[4-[7-[[(2S,5R)-5-(pyridin-3-ylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide (PubChem CID 166131258) has the molecular formula C34H44FN7O5S and a molecular weight of 681.84 g/mol. Its IUPAC name is N-ethyl-5-fluoro-N-propan-2-yl-2-[4-[7-[[(2S,5R)-5-(pyridin-3-ylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide.

Molecular Properties

Compound NameN-ethyl-5-fluoro-N-propan-2-yl-2-[4-[7-[[(2S,5R)-5-(pyridin-3-ylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide
PubChem CID166131258
Molecular FormulaC34H44FN7O5S
Molecular Weight681.84 g/mol
Exact Mass681.31
IUPAC NameN-ethyl-5-fluoro-N-propan-2-yl-2-[4-[7-[[(2S,5R)-5-(pyridin-3-ylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](NS(=O)(=O)c4cccnc4)CO3)CC2)C1)C(C)C
InChIInChI=1S/C34H44FN7O5S/c1-4-42(24(2)3)33(43)29-16-25(35)7-10-30(29)47-31-18-37-23-38-32(31)41-21-34(22-41)11-14-40(15-12-34)19-27-9-8-26(20-46-27)39-48(44,45)28-6-5-13-36-17-28/h5-7,10,13,16-18,23-24,26-27,39H,4,8-9,11-12,14-15,19-22H2,1-3H3/t26-,27+/m1/s1
InChIKeyAPYDUTJOFFXKOO-SXOMAYOGSA-N
XLogP4.10
TPSA130.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.84
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-ethyl-5-fluoro-N-propan-2-yl-2-[4-[7-[[(2S,5R)-5-(pyridin-3-ylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-N-propan-2-yl-2-[4-[7-[[(2S,5R)-5-(pyridin-3-ylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide?
The IUPAC name of N-ethyl-5-fluoro-N-propan-2-yl-2-[4-[7-[[(2S,5R)-5-(pyridin-3-ylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide (CID 166131258) is N-ethyl-5-fluoro-N-propan-2-yl-2-[4-[7-[[(2S,5R)-5-(pyridin-3-ylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide.
What is the SMILES notation for N-ethyl-5-fluoro-N-propan-2-yl-2-[4-[7-[[(2S,5R)-5-(pyridin-3-ylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide?
The canonical SMILES for N-ethyl-5-fluoro-N-propan-2-yl-2-[4-[7-[[(2S,5R)-5-(pyridin-3-ylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](NS(=O)(=O)c4cccnc4)CO3)CC2)C1)C(C)C.
What is the InChIKey of N-ethyl-5-fluoro-N-propan-2-yl-2-[4-[7-[[(2S,5R)-5-(pyridin-3-ylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide?
The InChIKey is APYDUTJOFFXKOO-SXOMAYOGSA-N. The full InChI is InChI=1S/C34H44FN7O5S/c1-4-42(24(2)3)33(43)29-16-25(35)7-10-30(29)47-31-18-37-23-38-32(31)41-21-34(22-41)11-14-40(15-12-34)19-27-9-8-26(20-46-27)39-48(44,45)28-6-5-13-36-17-28/h5-7,10,13,16-18,23-24,26-27,39H,4,8-9,11-12,14-15,19-22H2,1-3H3/t26-,27+/m1/s1.
What are the key properties of N-ethyl-5-fluoro-N-propan-2-yl-2-[4-[7-[[(2S,5R)-5-(pyridin-3-ylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide?
N-ethyl-5-fluoro-N-propan-2-yl-2-[4-[7-[[(2S,5R)-5-(pyridin-3-ylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide has a molecular weight of 681.84 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-fluoro-N-propan-2-yl-2-[4-[7-[[(2S,5R)-5-(pyridin-3-ylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzamide is sourced from PubChem (CID 166131258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).