N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-2-methyl-7-[(tritylamino)sulfonimidoyl]-3H-pyrazolo[5,1-b][1,3]oxazole-2-carboxamide

C38H36FN5O3S — CID 168751025

IUPACN-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-2-methyl-7-[(tritylamino)sulfonimidoyl]-3H-pyrazolo[5,1-b][1,3]oxazole-2-carboxamide
SMILES[H]N=S(=O)(NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1cnn2c1OC(C)(C(=O)Nc1c3c(cc4c1C[C@H](F)C4)CCC3)C2
InChIInChI=1S/C38H36FN5O3S/c1-37(36(45)42-34-31-19-11-12-25(31)20-26-21-30(39)22-32(26)34)24-44-35(47-37)33(23-41-44)48(40,46)43-38(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-10,13-18,20,23,30H,11-12,19,21-22,24H2,1H3,(H,42,45)(H2,40,43,46)/t30-,37?,48?/m1/s1
InChIKeyOCXOEKHQEFVIIS-FZLOWXNQSA-N
MW661.80 g/mol
LogP6.50
Rot. Bonds8

About N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-2-methyl-7-[(tritylamino)sulfonimidoyl]-3H-pyrazolo[5,1-b][1,3]oxazole-2-carboxamide

N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-2-methyl-7-[(tritylamino)sulfonimidoyl]-3H-pyrazolo[5,1-b][1,3]oxazole-2-carboxamide (PubChem CID 168751025) has the molecular formula C38H36FN5O3S and a molecular weight of 661.80 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-2-methyl-7-[(tritylamino)sulfonimidoyl]-3H-pyrazolo[5,1-b][1,3]oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-2-methyl-7-[(tritylamino)sulfonimidoyl]-3H-pyrazolo[5,1-b][1,3]oxazole-2-carboxamide
PubChem CID168751025
Molecular FormulaC38H36FN5O3S
Molecular Weight661.80 g/mol
Exact Mass661.25
IUPAC NameN-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-2-methyl-7-[(tritylamino)sulfonimidoyl]-3H-pyrazolo[5,1-b][1,3]oxazole-2-carboxamide
SMILES[H]N=S(=O)(NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1cnn2c1OC(C)(C(=O)Nc1c3c(cc4c1C[C@H](F)C4)CCC3)C2
InChIInChI=1S/C38H36FN5O3S/c1-37(36(45)42-34-31-19-11-12-25(31)20-26-21-30(39)22-32(26)34)24-44-35(47-37)33(23-41-44)48(40,46)43-38(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-10,13-18,20,23,30H,11-12,19,21-22,24H2,1H3,(H,42,45)(H2,40,43,46)/t30-,37?,48?/m1/s1
InChIKeyOCXOEKHQEFVIIS-FZLOWXNQSA-N
XLogP6.50
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-2-methyl-7-[(tritylamino)sulfonimidoyl]-3H-pyrazolo[5,1-b][1,3]oxazole-2-carboxamide?
The IUPAC name of N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-2-methyl-7-[(tritylamino)sulfonimidoyl]-3H-pyrazolo[5,1-b][1,3]oxazole-2-carboxamide (CID 168751025) is N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-2-methyl-7-[(tritylamino)sulfonimidoyl]-3H-pyrazolo[5,1-b][1,3]oxazole-2-carboxamide.
What is the SMILES notation for N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-2-methyl-7-[(tritylamino)sulfonimidoyl]-3H-pyrazolo[5,1-b][1,3]oxazole-2-carboxamide?
The canonical SMILES for N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-2-methyl-7-[(tritylamino)sulfonimidoyl]-3H-pyrazolo[5,1-b][1,3]oxazole-2-carboxamide is [H]N=S(=O)(NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1cnn2c1OC(C)(C(=O)Nc1c3c(cc4c1C[C@H](F)C4)CCC3)C2.
What is the InChIKey of N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-2-methyl-7-[(tritylamino)sulfonimidoyl]-3H-pyrazolo[5,1-b][1,3]oxazole-2-carboxamide?
The InChIKey is OCXOEKHQEFVIIS-FZLOWXNQSA-N. The full InChI is InChI=1S/C38H36FN5O3S/c1-37(36(45)42-34-31-19-11-12-25(31)20-26-21-30(39)22-32(26)34)24-44-35(47-37)33(23-41-44)48(40,46)43-38(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-10,13-18,20,23,30H,11-12,19,21-22,24H2,1H3,(H,42,45)(H2,40,43,46)/t30-,37?,48?/m1/s1.
What are the key properties of N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-2-methyl-7-[(tritylamino)sulfonimidoyl]-3H-pyrazolo[5,1-b][1,3]oxazole-2-carboxamide?
N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-2-methyl-7-[(tritylamino)sulfonimidoyl]-3H-pyrazolo[5,1-b][1,3]oxazole-2-carboxamide has a molecular weight of 661.80 g/mol, XLogP of 6.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-2-methyl-7-[(tritylamino)sulfonimidoyl]-3H-pyrazolo[5,1-b][1,3]oxazole-2-carboxamide is sourced from PubChem (CID 168751025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).