1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl)sulfonyl]urea — IUPAC name, SMILES, InChIKey & properties

Name: 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl)sulfonyl]urea — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl)sulfonyl]urea

1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl)sulfonyl]urea (PubChem CID 167657048) has the molecular formula C78H91F2N17O13S4 and a molecular weight of 1640.96 g/mol. Its IUPAC name is 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl)sulfonyl]urea.

Molecular Properties

Compound Name	1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl)sulfonyl]urea
PubChem CID	167657048
Molecular Formula	C78H91F2N17O13S4
Molecular Weight	1640.96 g/mol
Exact Mass	1639.58
IUPAC Name	1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl)sulfonyl]urea
SMILES	CN1CCn2ccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2C1.CN1CCn2ncc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c21.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccn2c1OCCC2(F)F.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1NCC2
InChI	InChI=1S/C21H26N4O3S.C20H21F2N3O4S.C19H23N5O3S.C18H21N5O3S/c1-24-10-11-25-9-8-19(18(25)13-24)29(27,28)23-21(26)22-20-16-6-2-4-14(16)12-15-5-3-7-17(15)20;21-20(22)8-10-29-18-16(7-9-25(18)20)30(27,28)24-19(26)23-17-14-5-1-3-12(14)11-13-4-2-6-15(13)17;1-23-8-9-24-18(23)16(11-20-24)28(26,27)22-19(25)21-17-14-6-2-4-12(14)10-13-5-3-7-15(13)17;24-18(22-27(25,26)15-10-20-23-8-7-19-17(15)23)21-16-13-5-1-3-11(13)9-12-4-2-6-14(12)16/h8-9,12H,2-7,10-11,13H2,1H3,(H2,22,23,26);7,9,11H,1-6,8,10H2,(H2,23,24,26);10-11H,2-9H2,1H3,(H2,21,22,25);9-10,19H,1-8H2,(H2,21,22,24)
InChIKey	RKGLIMBXXAAKKW-UHFFFAOYSA-N
XLogP	9.35
TPSA	374.32 Å²
H-Bond Donors	9
H-Bond Acceptors	22
Rotatable Bonds	12
Heavy Atoms	114
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1640.96
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Analyze 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl)sulfonyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl)sulfonyl]urea?

The IUPAC name of 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl)sulfonyl]urea (CID 167657048) is 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl)sulfonyl]urea.

What is the SMILES notation for 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl)sulfonyl]urea?

The canonical SMILES for 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl)sulfonyl]urea is CN1CCn2ccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2C1.CN1CCn2ncc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c21.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccn2c1OCCC2(F)F.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1NCC2.

What is the InChIKey of 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl)sulfonyl]urea?

The InChIKey is RKGLIMBXXAAKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S.C20H21F2N3O4S.C19H23N5O3S.C18H21N5O3S/c1-24-10-11-25-9-8-19(18(25)13-24)29(27,28)23-21(26)22-20-16-6-2-4-14(16)12-15-5-3-7-17(15)20;21-20(22)8-10-29-18-16(7-9-25(18)20)30(27,28)24-19(26)23-17-14-5-1-3-12(14)11-13-4-2-6-15(13)17;1-23-8-9-24-18(23)16(11-20-24)28(26,27)22-19(25)21-17-14-6-2-4-12(14)10-13-5-3-7-15(13)17;24-18(22-27(25,26)15-10-20-23-8-7-19-17(15)23)21-16-13-5-1-3-11(13)9-12-4-2-6-14(12)16/h8-9,12H,2-7,10-11,13H2,1H3,(H2,22,23,26);7,9,11H,1-6,8,10H2,(H2,23,24,26);10-11H,2-9H2,1H3,(H2,21,22,25);9-10,19H,1-8H2,(H2,21,22,24).

What are the key properties of 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl)sulfonyl]urea?

Where does this data come from?

All data for 1-[(4,4-difluoro-2,3-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl)sulfonyl]urea is sourced from PubChem (CID 167657048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).