N-[1-[2-chloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C27H25ClF2N6OS — CID 59703184

IUPACN-[1-[2-chloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(CN3CCCC(F)(F)C3)cc1Cl)CC2
InChIInChI=1S/C27H25ClF2N6OS/c1-16(37)32-26-33-21-7-6-19-23(18-4-2-10-31-13-18)34-36(24(19)25(21)38-26)22-8-5-17(12-20(22)28)14-35-11-3-9-27(29,30)15-35/h2,4-5,8,10,12-13H,3,6-7,9,11,14-15H2,1H3,(H,32,33,37)
InChIKeyVYGBEUJFLMPDMS-UHFFFAOYSA-N
MW555.05 g/mol
LogP6.00
Rot. Bonds5

About N-[1-[2-chloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[1-[2-chloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 59703184) has the molecular formula C27H25ClF2N6OS and a molecular weight of 555.05 g/mol. Its IUPAC name is N-[1-[2-chloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-chloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID59703184
Molecular FormulaC27H25ClF2N6OS
Molecular Weight555.05 g/mol
Exact Mass554.15
IUPAC NameN-[1-[2-chloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(CN3CCCC(F)(F)C3)cc1Cl)CC2
InChIInChI=1S/C27H25ClF2N6OS/c1-16(37)32-26-33-21-7-6-19-23(18-4-2-10-31-13-18)34-36(24(19)25(21)38-26)22-8-5-17(12-20(22)28)14-35-11-3-9-27(29,30)15-35/h2,4-5,8,10,12-13H,3,6-7,9,11,14-15H2,1H3,(H,32,33,37)
InChIKeyVYGBEUJFLMPDMS-UHFFFAOYSA-N
XLogP6.00
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.05
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-chloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[1-[2-chloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 59703184) is N-[1-[2-chloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.
What is the SMILES notation for N-[1-[2-chloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[1-[2-chloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(CN3CCCC(F)(F)C3)cc1Cl)CC2.
What is the InChIKey of N-[1-[2-chloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is VYGBEUJFLMPDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N6OS/c1-16(37)32-26-33-21-7-6-19-23(18-4-2-10-31-13-18)34-36(24(19)25(21)38-26)22-8-5-17(12-20(22)28)14-35-11-3-9-27(29,30)15-35/h2,4-5,8,10,12-13H,3,6-7,9,11,14-15H2,1H3,(H,32,33,37).
What are the key properties of N-[1-[2-chloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[1-[2-chloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 555.05 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-chloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 59703184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).