N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]propanamide

C30H33FN8O2S — CID 59011264

IUPACN-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]propanamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(NC(=O)C(C)N3CCC(N(C)C)C3)cc1F)CC2
InChIInChI=1S/C30H33FN8O2S/c1-17(38-13-11-21(16-38)37(3)4)29(41)34-20-7-10-25(23(31)14-20)39-27-22(26(36-39)19-6-5-12-32-15-19)8-9-24-28(27)42-30(35-24)33-18(2)40/h5-7,10,12,14-15,17,21H,8-9,11,13,16H2,1-4H3,(H,34,41)(H,33,35,40)
InChIKeyMTUDJHIIZDGXOV-UHFFFAOYSA-N
MW588.71 g/mol
LogP4.22
Rot. Bonds7

About N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]propanamide

N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]propanamide (PubChem CID 59011264) has the molecular formula C30H33FN8O2S and a molecular weight of 588.71 g/mol. Its IUPAC name is N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]propanamide
PubChem CID59011264
Molecular FormulaC30H33FN8O2S
Molecular Weight588.71 g/mol
Exact Mass588.24
IUPAC NameN-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]propanamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(NC(=O)C(C)N3CCC(N(C)C)C3)cc1F)CC2
InChIInChI=1S/C30H33FN8O2S/c1-17(38-13-11-21(16-38)37(3)4)29(41)34-20-7-10-25(23(31)14-20)39-27-22(26(36-39)19-6-5-12-32-15-19)8-9-24-28(27)42-30(35-24)33-18(2)40/h5-7,10,12,14-15,17,21H,8-9,11,13,16H2,1-4H3,(H,34,41)(H,33,35,40)
InChIKeyMTUDJHIIZDGXOV-UHFFFAOYSA-N
XLogP4.22
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]propanamide?
The IUPAC name of N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]propanamide (CID 59011264) is N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]propanamide.
What is the SMILES notation for N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]propanamide?
The canonical SMILES for N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]propanamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(NC(=O)C(C)N3CCC(N(C)C)C3)cc1F)CC2.
What is the InChIKey of N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]propanamide?
The InChIKey is MTUDJHIIZDGXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O2S/c1-17(38-13-11-21(16-38)37(3)4)29(41)34-20-7-10-25(23(31)14-20)39-27-22(26(36-39)19-6-5-12-32-15-19)8-9-24-28(27)42-30(35-24)33-18(2)40/h5-7,10,12,14-15,17,21H,8-9,11,13,16H2,1-4H3,(H,34,41)(H,33,35,40).
What are the key properties of N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]propanamide?
N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]propanamide has a molecular weight of 588.71 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]propanamide is sourced from PubChem (CID 59011264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).