methyl N-[1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate

C26H23F3N6O2S — CID 59703237

IUPACmethyl N-[1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
SMILESCOC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(CN3CCC(F)(F)C3)cc1F)CC2
InChIInChI=1S/C26H23F3N6O2S/c1-37-25(36)32-24-31-19-6-5-17-21(16-3-2-9-30-12-16)33-35(22(17)23(19)38-24)20-7-4-15(11-18(20)27)13-34-10-8-26(28,29)14-34/h2-4,7,9,11-12H,5-6,8,10,13-14H2,1H3,(H,31,32,36)
InChIKeyHGELFGOJTKYHFE-UHFFFAOYSA-N
MW540.57 g/mol
LogP5.31
Rot. Bonds5

About methyl N-[1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate

methyl N-[1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (PubChem CID 59703237) has the molecular formula C26H23F3N6O2S and a molecular weight of 540.57 g/mol. Its IUPAC name is methyl N-[1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
PubChem CID59703237
Molecular FormulaC26H23F3N6O2S
Molecular Weight540.57 g/mol
Exact Mass540.16
IUPAC Namemethyl N-[1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
SMILESCOC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(CN3CCC(F)(F)C3)cc1F)CC2
InChIInChI=1S/C26H23F3N6O2S/c1-37-25(36)32-24-31-19-6-5-17-21(16-3-2-9-30-12-16)33-35(22(17)23(19)38-24)20-7-4-15(11-18(20)27)13-34-10-8-26(28,29)14-34/h2-4,7,9,11-12H,5-6,8,10,13-14H2,1H3,(H,31,32,36)
InChIKeyHGELFGOJTKYHFE-UHFFFAOYSA-N
XLogP5.31
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl N-[1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
The IUPAC name of methyl N-[1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (CID 59703237) is methyl N-[1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.
What is the SMILES notation for methyl N-[1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
The canonical SMILES for methyl N-[1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is COC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(CN3CCC(F)(F)C3)cc1F)CC2.
What is the InChIKey of methyl N-[1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
The InChIKey is HGELFGOJTKYHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2S/c1-37-25(36)32-24-31-19-6-5-17-21(16-3-2-9-30-12-16)33-35(22(17)23(19)38-24)20-7-4-15(11-18(20)27)13-34-10-8-26(28,29)14-34/h2-4,7,9,11-12H,5-6,8,10,13-14H2,1H3,(H,31,32,36).
What are the key properties of methyl N-[1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
methyl N-[1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate has a molecular weight of 540.57 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is sourced from PubChem (CID 59703237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).