2,2-difluoro-N-[(3R)-2-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-3-phenyl-1,2-thiazolidin-4-yl]propanamide

C25H23F2N5O2S — CID 170105517

IUPAC2,2-difluoro-N-[(3R)-2-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-3-phenyl-1,2-thiazolidin-4-yl]propanamide
SMILESCn1cc(-n2ncc3cc(N4SCC(NC(=O)C(C)(F)F)[C@H]4c4ccccc4)ccc32)ccc1=O
InChIInChI=1S/C25H23F2N5O2S/c1-25(26,27)24(34)29-20-15-35-32(23(20)16-6-4-3-5-7-16)18-8-10-21-17(12-18)13-28-31(21)19-9-11-22(33)30(2)14-19/h3-14,20,23H,15H2,1-2H3,(H,29,34)/t20?,23-/m1/s1
InChIKeyAYFAYDSRWLGMLE-GWQXNCQPSA-N
MW495.56 g/mol
LogP4.07
Rot. Bonds5

About 2,2-difluoro-N-[(3R)-2-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-3-phenyl-1,2-thiazolidin-4-yl]propanamide

2,2-difluoro-N-[(3R)-2-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-3-phenyl-1,2-thiazolidin-4-yl]propanamide (PubChem CID 170105517) has the molecular formula C25H23F2N5O2S and a molecular weight of 495.56 g/mol. Its IUPAC name is 2,2-difluoro-N-[(3R)-2-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-3-phenyl-1,2-thiazolidin-4-yl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(3R)-2-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-3-phenyl-1,2-thiazolidin-4-yl]propanamide
PubChem CID170105517
Molecular FormulaC25H23F2N5O2S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name2,2-difluoro-N-[(3R)-2-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-3-phenyl-1,2-thiazolidin-4-yl]propanamide
SMILESCn1cc(-n2ncc3cc(N4SCC(NC(=O)C(C)(F)F)[C@H]4c4ccccc4)ccc32)ccc1=O
InChIInChI=1S/C25H23F2N5O2S/c1-25(26,27)24(34)29-20-15-35-32(23(20)16-6-4-3-5-7-16)18-8-10-21-17(12-18)13-28-31(21)19-9-11-22(33)30(2)14-19/h3-14,20,23H,15H2,1-2H3,(H,29,34)/t20?,23-/m1/s1
InChIKeyAYFAYDSRWLGMLE-GWQXNCQPSA-N
XLogP4.07
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(3R)-2-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-3-phenyl-1,2-thiazolidin-4-yl]propanamide?
The IUPAC name of 2,2-difluoro-N-[(3R)-2-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-3-phenyl-1,2-thiazolidin-4-yl]propanamide (CID 170105517) is 2,2-difluoro-N-[(3R)-2-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-3-phenyl-1,2-thiazolidin-4-yl]propanamide.
What is the SMILES notation for 2,2-difluoro-N-[(3R)-2-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-3-phenyl-1,2-thiazolidin-4-yl]propanamide?
The canonical SMILES for 2,2-difluoro-N-[(3R)-2-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-3-phenyl-1,2-thiazolidin-4-yl]propanamide is Cn1cc(-n2ncc3cc(N4SCC(NC(=O)C(C)(F)F)[C@H]4c4ccccc4)ccc32)ccc1=O.
What is the InChIKey of 2,2-difluoro-N-[(3R)-2-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-3-phenyl-1,2-thiazolidin-4-yl]propanamide?
The InChIKey is AYFAYDSRWLGMLE-GWQXNCQPSA-N. The full InChI is InChI=1S/C25H23F2N5O2S/c1-25(26,27)24(34)29-20-15-35-32(23(20)16-6-4-3-5-7-16)18-8-10-21-17(12-18)13-28-31(21)19-9-11-22(33)30(2)14-19/h3-14,20,23H,15H2,1-2H3,(H,29,34)/t20?,23-/m1/s1.
What are the key properties of 2,2-difluoro-N-[(3R)-2-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-3-phenyl-1,2-thiazolidin-4-yl]propanamide?
2,2-difluoro-N-[(3R)-2-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-3-phenyl-1,2-thiazolidin-4-yl]propanamide has a molecular weight of 495.56 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(3R)-2-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-3-phenyl-1,2-thiazolidin-4-yl]propanamide is sourced from PubChem (CID 170105517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).