9-(6-chloropyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one;1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one

C41H40ClF4N9O3 — CID 163728681

IUPAC9-(6-chloropyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one;1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CCCC2(CCN(c3cc(-c4ncco4)ncn3)CC2)N1c1ccc(F)c(F)c1.O=C1CCCC2(CCN(c3cc(Cl)ncn3)CC2)N1c1ccc(F)c(F)c1
InChIInChI=1S/C22H21F2N5O2.C19H19ClF2N4O/c23-16-4-3-15(12-17(16)24)29-20(30)2-1-5-22(29)6-9-28(10-7-22)19-13-18(26-14-27-19)21-25-8-11-31-21;20-16-11-17(24-12-23-16)25-8-6-19(7-9-25)5-1-2-18(27)26(19)13-3-4-14(21)15(22)10-13/h3-4,8,11-14H,1-2,5-7,9-10H2;3-4,10-12H,1-2,5-9H2
InChIKeyKXTBHRXGAXBYLK-UHFFFAOYSA-N
MW818.28 g/mol
LogP7.93
Rot. Bonds5

About 9-(6-chloropyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one;1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one

9-(6-chloropyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one;1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one (PubChem CID 163728681) has the molecular formula C41H40ClF4N9O3 and a molecular weight of 818.28 g/mol. Its IUPAC name is 9-(6-chloropyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one;1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-(6-chloropyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one;1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
PubChem CID163728681
Molecular FormulaC41H40ClF4N9O3
Molecular Weight818.28 g/mol
Exact Mass817.29
IUPAC Name9-(6-chloropyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one;1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CCCC2(CCN(c3cc(-c4ncco4)ncn3)CC2)N1c1ccc(F)c(F)c1.O=C1CCCC2(CCN(c3cc(Cl)ncn3)CC2)N1c1ccc(F)c(F)c1
InChIInChI=1S/C22H21F2N5O2.C19H19ClF2N4O/c23-16-4-3-15(12-17(16)24)29-20(30)2-1-5-22(29)6-9-28(10-7-22)19-13-18(26-14-27-19)21-25-8-11-31-21;20-16-11-17(24-12-23-16)25-8-6-19(7-9-25)5-1-2-18(27)26(19)13-3-4-14(21)15(22)10-13/h3-4,8,11-14H,1-2,5-7,9-10H2;3-4,10-12H,1-2,5-9H2
InChIKeyKXTBHRXGAXBYLK-UHFFFAOYSA-N
XLogP7.93
TPSA124.69 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.28
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 9-(6-chloropyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one;1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(6-chloropyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one;1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-(6-chloropyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one;1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one (CID 163728681) is 9-(6-chloropyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one;1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-(6-chloropyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one;1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-(6-chloropyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one;1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one is O=C1CCCC2(CCN(c3cc(-c4ncco4)ncn3)CC2)N1c1ccc(F)c(F)c1.O=C1CCCC2(CCN(c3cc(Cl)ncn3)CC2)N1c1ccc(F)c(F)c1.
What is the InChIKey of 9-(6-chloropyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one;1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is KXTBHRXGAXBYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O2.C19H19ClF2N4O/c23-16-4-3-15(12-17(16)24)29-20(30)2-1-5-22(29)6-9-28(10-7-22)19-13-18(26-14-27-19)21-25-8-11-31-21;20-16-11-17(24-12-23-16)25-8-6-19(7-9-25)5-1-2-18(27)26(19)13-3-4-14(21)15(22)10-13/h3-4,8,11-14H,1-2,5-7,9-10H2;3-4,10-12H,1-2,5-9H2.
What are the key properties of 9-(6-chloropyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one;1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one?
9-(6-chloropyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one;1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 818.28 g/mol, XLogP of 7.93, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-chloropyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one;1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 163728681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).