1-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonyl-3-(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-yl)urea;molecular hydrogen

C46H66FN11O6S2 — CID 142529453

IUPAC1-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonyl-3-(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-yl)urea;molecular hydrogen
SMILESCC(c1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C1CC1)N(C)C.CCn1nc(S(=O)(=O)NC(=O)Nc2c(-c3cccnc3)cc(F)c3c2CCC3)cc1CN(C)C.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C23H27FN6O3S.C23H31N5O3S.4H2/c1-4-30-16(14-29(2)3)11-21(27-30)34(32,33)28-23(31)26-22-18-9-5-8-17(18)20(24)12-19(22)15-7-6-10-25-13-15;1-14(27(2)3)20-13-21(25-28(20)17-10-11-17)32(30,31)26-23(29)24-22-18-8-4-6-15(18)12-16-7-5-9-19(16)22;;;;/h6-7,10-13H,4-5,8-9,14H2,1-3H3,(H2,26,28,31);12-14,17H,4-11H2,1-3H3,(H2,24,26,29);4*1H
InChIKeyRXNWVAOOWJOWPU-UHFFFAOYSA-N
MW952.24 g/mol
LogP7.48
Rot. Bonds13

About 1-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonyl-3-(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-yl)urea;molecular hydrogen

1-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonyl-3-(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-yl)urea;molecular hydrogen (PubChem CID 142529453) has the molecular formula C46H66FN11O6S2 and a molecular weight of 952.24 g/mol. Its IUPAC name is 1-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonyl-3-(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-yl)urea;molecular hydrogen.

Molecular Properties

Compound Name1-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonyl-3-(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-yl)urea;molecular hydrogen
PubChem CID142529453
Molecular FormulaC46H66FN11O6S2
Molecular Weight952.24 g/mol
Exact Mass951.46
IUPAC Name1-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonyl-3-(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-yl)urea;molecular hydrogen
SMILESCC(c1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C1CC1)N(C)C.CCn1nc(S(=O)(=O)NC(=O)Nc2c(-c3cccnc3)cc(F)c3c2CCC3)cc1CN(C)C.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C23H27FN6O3S.C23H31N5O3S.4H2/c1-4-30-16(14-29(2)3)11-21(27-30)34(32,33)28-23(31)26-22-18-9-5-8-17(18)20(24)12-19(22)15-7-6-10-25-13-15;1-14(27(2)3)20-13-21(25-28(20)17-10-11-17)32(30,31)26-23(29)24-22-18-8-4-6-15(18)12-16-7-5-9-19(16)22;;;;/h6-7,10-13H,4-5,8-9,14H2,1-3H3,(H2,26,28,31);12-14,17H,4-11H2,1-3H3,(H2,24,26,29);4*1H
InChIKeyRXNWVAOOWJOWPU-UHFFFAOYSA-N
XLogP7.48
TPSA205.55 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.24
LogP ≤ 57.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 1-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonyl-3-(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-yl)urea;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonyl-3-(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-yl)urea;molecular hydrogen?
The IUPAC name of 1-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonyl-3-(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-yl)urea;molecular hydrogen (CID 142529453) is 1-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonyl-3-(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-yl)urea;molecular hydrogen.
What is the SMILES notation for 1-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonyl-3-(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-yl)urea;molecular hydrogen?
The canonical SMILES for 1-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonyl-3-(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-yl)urea;molecular hydrogen is CC(c1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C1CC1)N(C)C.CCn1nc(S(=O)(=O)NC(=O)Nc2c(-c3cccnc3)cc(F)c3c2CCC3)cc1CN(C)C.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 1-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonyl-3-(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-yl)urea;molecular hydrogen?
The InChIKey is RXNWVAOOWJOWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3S.C23H31N5O3S.4H2/c1-4-30-16(14-29(2)3)11-21(27-30)34(32,33)28-23(31)26-22-18-9-5-8-17(18)20(24)12-19(22)15-7-6-10-25-13-15;1-14(27(2)3)20-13-21(25-28(20)17-10-11-17)32(30,31)26-23(29)24-22-18-8-4-6-15(18)12-16-7-5-9-19(16)22;;;;/h6-7,10-13H,4-5,8-9,14H2,1-3H3,(H2,26,28,31);12-14,17H,4-11H2,1-3H3,(H2,24,26,29);4*1H.
What are the key properties of 1-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonyl-3-(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-yl)urea;molecular hydrogen?
1-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonyl-3-(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-yl)urea;molecular hydrogen has a molecular weight of 952.24 g/mol, XLogP of 7.48, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonyl-3-(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-yl)urea;molecular hydrogen is sourced from PubChem (CID 142529453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).