1-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(3,3-dimethyl-2H-pyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-(tritylamino)-λ6-sulfanylidene]urea

C39H37F2N5O3S — CID 165370167

IUPAC1-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(3,3-dimethyl-2H-pyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-(tritylamino)-λ6-sulfanylidene]urea
SMILESCC1(C)COc2c(S(=O)(=NC(=O)Nc3c4c(c(F)c5c3C[C@@H](F)C5)CCC4)NC(c3ccccc3)(c3ccccc3)c3ccccc3)cnn21
InChIInChI=1S/C39H37F2N5O3S/c1-38(2)24-49-36-33(23-42-46(36)38)50(48,44-37(47)43-35-30-20-12-19-29(30)34(41)31-21-28(40)22-32(31)35)45-39(25-13-6-3-7-14-25,26-15-8-4-9-16-26)27-17-10-5-11-18-27/h3-11,13-18,23,28H,12,19-22,24H2,1-2H3,(H2,43,44,45,47,48)/t28-,50?/m0/s1
InChIKeyHTXAQTAOGGTACR-FSJMECSYSA-N
MW693.82 g/mol
LogP7.63
Rot. Bonds7

About 1-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(3,3-dimethyl-2H-pyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-(tritylamino)-λ6-sulfanylidene]urea

1-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(3,3-dimethyl-2H-pyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-(tritylamino)-λ6-sulfanylidene]urea (PubChem CID 165370167) has the molecular formula C39H37F2N5O3S and a molecular weight of 693.82 g/mol. Its IUPAC name is 1-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(3,3-dimethyl-2H-pyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-(tritylamino)-λ6-sulfanylidene]urea.

Molecular Properties

Compound Name1-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(3,3-dimethyl-2H-pyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-(tritylamino)-λ6-sulfanylidene]urea
PubChem CID165370167
Molecular FormulaC39H37F2N5O3S
Molecular Weight693.82 g/mol
Exact Mass693.26
IUPAC Name1-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(3,3-dimethyl-2H-pyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-(tritylamino)-λ6-sulfanylidene]urea
SMILESCC1(C)COc2c(S(=O)(=NC(=O)Nc3c4c(c(F)c5c3C[C@@H](F)C5)CCC4)NC(c3ccccc3)(c3ccccc3)c3ccccc3)cnn21
InChIInChI=1S/C39H37F2N5O3S/c1-38(2)24-49-36-33(23-42-46(36)38)50(48,44-37(47)43-35-30-20-12-19-29(30)34(41)31-21-28(40)22-32(31)35)45-39(25-13-6-3-7-14-25,26-15-8-4-9-16-26)27-17-10-5-11-18-27/h3-11,13-18,23,28H,12,19-22,24H2,1-2H3,(H2,43,44,45,47,48)/t28-,50?/m0/s1
InChIKeyHTXAQTAOGGTACR-FSJMECSYSA-N
XLogP7.63
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.82
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(3,3-dimethyl-2H-pyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-(tritylamino)-λ6-sulfanylidene]urea?
The IUPAC name of 1-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(3,3-dimethyl-2H-pyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-(tritylamino)-λ6-sulfanylidene]urea (CID 165370167) is 1-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(3,3-dimethyl-2H-pyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-(tritylamino)-λ6-sulfanylidene]urea.
What is the SMILES notation for 1-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(3,3-dimethyl-2H-pyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-(tritylamino)-λ6-sulfanylidene]urea?
The canonical SMILES for 1-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(3,3-dimethyl-2H-pyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-(tritylamino)-λ6-sulfanylidene]urea is CC1(C)COc2c(S(=O)(=NC(=O)Nc3c4c(c(F)c5c3C[C@@H](F)C5)CCC4)NC(c3ccccc3)(c3ccccc3)c3ccccc3)cnn21.
What is the InChIKey of 1-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(3,3-dimethyl-2H-pyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-(tritylamino)-λ6-sulfanylidene]urea?
The InChIKey is HTXAQTAOGGTACR-FSJMECSYSA-N. The full InChI is InChI=1S/C39H37F2N5O3S/c1-38(2)24-49-36-33(23-42-46(36)38)50(48,44-37(47)43-35-30-20-12-19-29(30)34(41)31-21-28(40)22-32(31)35)45-39(25-13-6-3-7-14-25,26-15-8-4-9-16-26)27-17-10-5-11-18-27/h3-11,13-18,23,28H,12,19-22,24H2,1-2H3,(H2,43,44,45,47,48)/t28-,50?/m0/s1.
What are the key properties of 1-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(3,3-dimethyl-2H-pyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-(tritylamino)-λ6-sulfanylidene]urea?
1-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(3,3-dimethyl-2H-pyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-(tritylamino)-λ6-sulfanylidene]urea has a molecular weight of 693.82 g/mol, XLogP of 7.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(3,3-dimethyl-2H-pyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-(tritylamino)-λ6-sulfanylidene]urea is sourced from PubChem (CID 165370167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).