1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-propan-2-ylurea;1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl)urea

C49H69F2N15O12S3 — CID 158550097

About 1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-propan-2-ylurea;1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl)urea

1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-propan-2-ylurea;1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl)urea (PubChem CID 158550097) has the molecular formula C49H69F2N15O12S3 and a molecular weight of 1194.38 g/mol. Its IUPAC name is 1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-propan-2-ylurea;1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl)urea.

Molecular Properties

• Compound Name: 1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-propan-2-ylurea;1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl)urea
• PubChem CID: 158550097
• Molecular Formula: C49H69F2N15O12S3
• Molecular Weight: 1194.38 g/mol
• Exact Mass: 1193.44
• IUPAC Name: 1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-propan-2-ylurea;1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl)urea
• SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnn2c1OCC(CN)C2.CC(C)c1cc(C(C)(F)F)nc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCCC2.CC(C)c1ncc2c(c1NC(=O)NS(=O)(=O)c1cnn3c1OCCC3)CCC2
• InChI: InChI=1S/C20H27F2N5O4S.C18H23N5O4S.C11H19N5O4S/c1-11(2)13-9-15(20(5,21)22)24-16(12(3)4)17(13)25-19(28)26-32(29,30)14-10-23-27-7-6-8-31-18(14)27;1-11(2)15-16(13-6-3-5-12(13)9-19-15)21-18(24)22-28(25,26)14-10-20-23-7-4-8-27-17(14)23;1-7(2)14-11(17)15-21(18,19)9-4-13-16-5-8(3-12)6-20-10(9)16/h9-12H,6-8H2,1-5H3,(H2,25,26,28);9-11H,3-8H2,1-2H3,(H2,21,22,24);4,7-8H,3,5-6,12H2,1-2H3,(H2,14,15,17)
• InChIKey: HPPLBILATRXLRI-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 358.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1194.38
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-propan-2-ylurea;1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl)urea?

The IUPAC name of 1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-propan-2-ylurea;1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl)urea (CID 158550097) is 1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-propan-2-ylurea;1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl)urea.

What is the SMILES notation for 1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-propan-2-ylurea;1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl)urea?

The canonical SMILES for 1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-propan-2-ylurea;1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl)urea is CC(C)NC(=O)NS(=O)(=O)c1cnn2c1OCC(CN)C2.CC(C)c1cc(C(C)(F)F)nc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCCC2.CC(C)c1ncc2c(c1NC(=O)NS(=O)(=O)c1cnn3c1OCCC3)CCC2.

What is the InChIKey of 1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-propan-2-ylurea;1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl)urea?

The InChIKey is HPPLBILATRXLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O4S.C18H23N5O4S.C11H19N5O4S/c1-11(2)13-9-15(20(5,21)22)24-16(12(3)4)17(13)25-19(28)26-32(29,30)14-10-23-27-7-6-8-31-18(14)27;1-11(2)15-16(13-6-3-5-12(13)9-19-15)21-18(24)22-28(25,26)14-10-20-23-7-4-8-27-17(14)23;1-7(2)14-11(17)15-21(18,19)9-4-13-16-5-8(3-12)6-20-10(9)16/h9-12H,6-8H2,1-5H3,(H2,25,26,28);9-11H,3-8H2,1-2H3,(H2,21,22,24);4,7-8H,3,5-6,12H2,1-2H3,(H2,14,15,17).

What are the key properties of 1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-propan-2-ylurea;1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl)urea?

1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-propan-2-ylurea;1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl)urea has a molecular weight of 1194.38 g/mol, XLogP of 5.36, 14 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-propan-2-ylurea;1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl)urea is sourced from PubChem (CID 158550097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).