1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-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-[(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)sulfonyl]urea — IUPAC name, SMILES, InChIKey & properties

Name: 1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-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-[(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)sulfonyl]urea — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-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-[(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)sulfonyl]urea

1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-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-[(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)sulfonyl]urea (PubChem CID 167649467) has the molecular formula C61H73F2N13O10S3 and a molecular weight of 1282.53 g/mol. Its IUPAC name is 1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-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-[(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)sulfonyl]urea.

Molecular Properties

Compound Name	1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-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-[(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)sulfonyl]urea
PubChem CID	167649467
Molecular Formula	C61H73F2N13O10S3
Molecular Weight	1282.53 g/mol
Exact Mass	1281.47
IUPAC Name	1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-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-[(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)sulfonyl]urea
SMILES	CC1(C)COc2c(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1.CN1CCCn2ncc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c21.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1C(F)(F)CCC2
InChI	InChI=1S/C21H26N4O4S.C20H22F2N4O3S.C20H25N5O3S/c1-21(2)11-25-19(29-12-21)17(10-22-25)30(27,28)24-20(26)23-18-15-7-3-5-13(15)9-14-6-4-8-16(14)18;21-20(22)8-3-9-26-18(20)16(11-23-26)30(28,29)25-19(27)24-17-14-6-1-4-12(14)10-13-5-2-7-15(13)17;1-24-9-4-10-25-19(24)17(12-21-25)29(27,28)23-20(26)22-18-15-7-2-5-13(15)11-14-6-3-8-16(14)18/h9-10H,3-8,11-12H2,1-2H3,(H2,23,24,26);10-11H,1-9H2,(H2,24,25,27);11-12H,2-10H2,1H3,(H2,22,23,26)
InChIKey	QIZMVPWGHTXUSJ-UHFFFAOYSA-N
XLogP	8.26
TPSA	291.74 Å²
H-Bond Donors	6
H-Bond Acceptors	17
Rotatable Bonds	9
Heavy Atoms	89
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1282.53
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Analyze 1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-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-[(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)sulfonyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-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-[(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)sulfonyl]urea?

The IUPAC name of 1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-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-[(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)sulfonyl]urea (CID 167649467) is 1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-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-[(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)sulfonyl]urea.

What is the SMILES notation for 1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-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-[(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)sulfonyl]urea?

The canonical SMILES for 1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-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-[(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)sulfonyl]urea is CC1(C)COc2c(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1.CN1CCCn2ncc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c21.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1C(F)(F)CCC2.

What is the InChIKey of 1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-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-[(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)sulfonyl]urea?

The InChIKey is QIZMVPWGHTXUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S.C20H22F2N4O3S.C20H25N5O3S/c1-21(2)11-25-19(29-12-21)17(10-22-25)30(27,28)24-20(26)23-18-15-7-3-5-13(15)9-14-6-4-8-16(14)18;21-20(22)8-3-9-26-18(20)16(11-23-26)30(28,29)25-19(27)24-17-14-6-1-4-12(14)10-13-5-2-7-15(13)17;1-24-9-4-10-25-19(24)17(12-21-25)29(27,28)23-20(26)22-18-15-7-2-5-13(15)11-14-6-3-8-16(14)18/h9-10H,3-8,11-12H2,1-2H3,(H2,23,24,26);10-11H,1-9H2,(H2,24,25,27);11-12H,2-10H2,1H3,(H2,22,23,26).

What are the key properties of 1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-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-[(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)sulfonyl]urea?

Where does this data come from?

All data for 1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-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-[(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)sulfonyl]urea is sourced from PubChem (CID 167649467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).