6-cyclopropyl-N-(3,5-difluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide

C21H20F2N4O3S — CID 25495078

IUPAC6-cyclopropyl-N-(3,5-difluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cc(F)cc(F)c3)c12
InChIInChI=1S/C21H20F2N4O3S/c1-11-19-17(21(28)24-15-7-13(22)6-14(23)8-15)9-18(12-2-3-12)25-20(19)27(26-11)16-4-5-31(29,30)10-16/h6-9,12,16H,2-5,10H2,1H3,(H,24,28)/t16-/m0/s1
InChIKeyWJLYHLABWDPHFI-INIZCTEOSA-N
MW446.48 g/mol
LogP3.51
Rot. Bonds4

About 6-cyclopropyl-N-(3,5-difluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide

6-cyclopropyl-N-(3,5-difluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 25495078) has the molecular formula C21H20F2N4O3S and a molecular weight of 446.48 g/mol. Its IUPAC name is 6-cyclopropyl-N-(3,5-difluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-(3,5-difluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID25495078
Molecular FormulaC21H20F2N4O3S
Molecular Weight446.48 g/mol
Exact Mass446.12
IUPAC Name6-cyclopropyl-N-(3,5-difluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cc(F)cc(F)c3)c12
InChIInChI=1S/C21H20F2N4O3S/c1-11-19-17(21(28)24-15-7-13(22)6-14(23)8-15)9-18(12-2-3-12)25-20(19)27(26-11)16-4-5-31(29,30)10-16/h6-9,12,16H,2-5,10H2,1H3,(H,24,28)/t16-/m0/s1
InChIKeyWJLYHLABWDPHFI-INIZCTEOSA-N
XLogP3.51
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-(3,5-difluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of 6-cyclopropyl-N-(3,5-difluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide (CID 25495078) is 6-cyclopropyl-N-(3,5-difluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-(3,5-difluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-(3,5-difluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide is Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cc(F)cc(F)c3)c12.
What is the InChIKey of 6-cyclopropyl-N-(3,5-difluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is WJLYHLABWDPHFI-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20F2N4O3S/c1-11-19-17(21(28)24-15-7-13(22)6-14(23)8-15)9-18(12-2-3-12)25-20(19)27(26-11)16-4-5-31(29,30)10-16/h6-9,12,16H,2-5,10H2,1H3,(H,24,28)/t16-/m0/s1.
What are the key properties of 6-cyclopropyl-N-(3,5-difluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
6-cyclopropyl-N-(3,5-difluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 446.48 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-(3,5-difluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 25495078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).