N-[4-butan-2-yl-5-(2,2-difluoroethoxy)-6-methoxypyrimidin-2-yl]-6-chloro-7-(1,3-oxazol-5-yl)-1H-indole-3-sulfinamide

C22H22ClF2N5O4S — CID 170742495

IUPACN-[4-butan-2-yl-5-(2,2-difluoroethoxy)-6-methoxypyrimidin-2-yl]-6-chloro-7-(1,3-oxazol-5-yl)-1H-indole-3-sulfinamide
SMILESCCC(C)c1nc(NS(=O)c2c[nH]c3c(-c4cnco4)c(Cl)ccc23)nc(OC)c1OCC(F)F
InChIInChI=1S/C22H22ClF2N5O4S/c1-4-11(2)18-20(33-9-16(24)25)21(32-3)29-22(28-18)30-35(31)15-8-27-19-12(15)5-6-13(23)17(19)14-7-26-10-34-14/h5-8,10-11,16,27H,4,9H2,1-3H3,(H,28,29,30)
InChIKeyUGTGGURFBNTXGS-UHFFFAOYSA-N
MW525.97 g/mol
LogP5.57
Rot. Bonds10

About N-[4-butan-2-yl-5-(2,2-difluoroethoxy)-6-methoxypyrimidin-2-yl]-6-chloro-7-(1,3-oxazol-5-yl)-1H-indole-3-sulfinamide

N-[4-butan-2-yl-5-(2,2-difluoroethoxy)-6-methoxypyrimidin-2-yl]-6-chloro-7-(1,3-oxazol-5-yl)-1H-indole-3-sulfinamide (PubChem CID 170742495) has the molecular formula C22H22ClF2N5O4S and a molecular weight of 525.97 g/mol. Its IUPAC name is N-[4-butan-2-yl-5-(2,2-difluoroethoxy)-6-methoxypyrimidin-2-yl]-6-chloro-7-(1,3-oxazol-5-yl)-1H-indole-3-sulfinamide.

Molecular Properties

Compound NameN-[4-butan-2-yl-5-(2,2-difluoroethoxy)-6-methoxypyrimidin-2-yl]-6-chloro-7-(1,3-oxazol-5-yl)-1H-indole-3-sulfinamide
PubChem CID170742495
Molecular FormulaC22H22ClF2N5O4S
Molecular Weight525.97 g/mol
Exact Mass525.10
IUPAC NameN-[4-butan-2-yl-5-(2,2-difluoroethoxy)-6-methoxypyrimidin-2-yl]-6-chloro-7-(1,3-oxazol-5-yl)-1H-indole-3-sulfinamide
SMILESCCC(C)c1nc(NS(=O)c2c[nH]c3c(-c4cnco4)c(Cl)ccc23)nc(OC)c1OCC(F)F
InChIInChI=1S/C22H22ClF2N5O4S/c1-4-11(2)18-20(33-9-16(24)25)21(32-3)29-22(28-18)30-35(31)15-8-27-19-12(15)5-6-13(23)17(19)14-7-26-10-34-14/h5-8,10-11,16,27H,4,9H2,1-3H3,(H,28,29,30)
InChIKeyUGTGGURFBNTXGS-UHFFFAOYSA-N
XLogP5.57
TPSA115.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.97
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-butan-2-yl-5-(2,2-difluoroethoxy)-6-methoxypyrimidin-2-yl]-6-chloro-7-(1,3-oxazol-5-yl)-1H-indole-3-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-butan-2-yl-5-(2,2-difluoroethoxy)-6-methoxypyrimidin-2-yl]-6-chloro-7-(1,3-oxazol-5-yl)-1H-indole-3-sulfinamide?
The IUPAC name of N-[4-butan-2-yl-5-(2,2-difluoroethoxy)-6-methoxypyrimidin-2-yl]-6-chloro-7-(1,3-oxazol-5-yl)-1H-indole-3-sulfinamide (CID 170742495) is N-[4-butan-2-yl-5-(2,2-difluoroethoxy)-6-methoxypyrimidin-2-yl]-6-chloro-7-(1,3-oxazol-5-yl)-1H-indole-3-sulfinamide.
What is the SMILES notation for N-[4-butan-2-yl-5-(2,2-difluoroethoxy)-6-methoxypyrimidin-2-yl]-6-chloro-7-(1,3-oxazol-5-yl)-1H-indole-3-sulfinamide?
The canonical SMILES for N-[4-butan-2-yl-5-(2,2-difluoroethoxy)-6-methoxypyrimidin-2-yl]-6-chloro-7-(1,3-oxazol-5-yl)-1H-indole-3-sulfinamide is CCC(C)c1nc(NS(=O)c2c[nH]c3c(-c4cnco4)c(Cl)ccc23)nc(OC)c1OCC(F)F.
What is the InChIKey of N-[4-butan-2-yl-5-(2,2-difluoroethoxy)-6-methoxypyrimidin-2-yl]-6-chloro-7-(1,3-oxazol-5-yl)-1H-indole-3-sulfinamide?
The InChIKey is UGTGGURFBNTXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N5O4S/c1-4-11(2)18-20(33-9-16(24)25)21(32-3)29-22(28-18)30-35(31)15-8-27-19-12(15)5-6-13(23)17(19)14-7-26-10-34-14/h5-8,10-11,16,27H,4,9H2,1-3H3,(H,28,29,30).
What are the key properties of N-[4-butan-2-yl-5-(2,2-difluoroethoxy)-6-methoxypyrimidin-2-yl]-6-chloro-7-(1,3-oxazol-5-yl)-1H-indole-3-sulfinamide?
N-[4-butan-2-yl-5-(2,2-difluoroethoxy)-6-methoxypyrimidin-2-yl]-6-chloro-7-(1,3-oxazol-5-yl)-1H-indole-3-sulfinamide has a molecular weight of 525.97 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-butan-2-yl-5-(2,2-difluoroethoxy)-6-methoxypyrimidin-2-yl]-6-chloro-7-(1,3-oxazol-5-yl)-1H-indole-3-sulfinamide is sourced from PubChem (CID 170742495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).