1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)propan-2-one;hydrochloride

C25H33ClF4N6O — CID 169082508

IUPAC1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)propan-2-one;hydrochloride
SMILESCl.Cn1c(C(C(=O)C(c2cc3c(n2C)CNCC3)N2CC(F)(F)C2)N2CC(F)(F)C2)cc2c1CNCC2
InChIInChI=1S/C25H32F4N6O.ClH/c1-32-17(7-15-3-5-30-9-19(15)32)21(34-11-24(26,27)12-34)23(36)22(35-13-25(28,29)14-35)18-8-16-4-6-31-10-20(16)33(18)2;/h7-8,21-22,30-31H,3-6,9-14H2,1-2H3;1H
InChIKeyRTRIMBBFWWNCSS-UHFFFAOYSA-N
MW545.03 g/mol
LogP2.33
Rot. Bonds6

About 1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)propan-2-one;hydrochloride

1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)propan-2-one;hydrochloride (PubChem CID 169082508) has the molecular formula C25H33ClF4N6O and a molecular weight of 545.03 g/mol. Its IUPAC name is 1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)propan-2-one;hydrochloride.

Molecular Properties

Compound Name1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)propan-2-one;hydrochloride
PubChem CID169082508
Molecular FormulaC25H33ClF4N6O
Molecular Weight545.03 g/mol
Exact Mass544.23
IUPAC Name1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)propan-2-one;hydrochloride
SMILESCl.Cn1c(C(C(=O)C(c2cc3c(n2C)CNCC3)N2CC(F)(F)C2)N2CC(F)(F)C2)cc2c1CNCC2
InChIInChI=1S/C25H32F4N6O.ClH/c1-32-17(7-15-3-5-30-9-19(15)32)21(34-11-24(26,27)12-34)23(36)22(35-13-25(28,29)14-35)18-8-16-4-6-31-10-20(16)33(18)2;/h7-8,21-22,30-31H,3-6,9-14H2,1-2H3;1H
InChIKeyRTRIMBBFWWNCSS-UHFFFAOYSA-N
XLogP2.33
TPSA57.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.03
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)propan-2-one;hydrochloride?
The IUPAC name of 1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)propan-2-one;hydrochloride (CID 169082508) is 1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)propan-2-one;hydrochloride.
What is the SMILES notation for 1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)propan-2-one;hydrochloride?
The canonical SMILES for 1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)propan-2-one;hydrochloride is Cl.Cn1c(C(C(=O)C(c2cc3c(n2C)CNCC3)N2CC(F)(F)C2)N2CC(F)(F)C2)cc2c1CNCC2.
What is the InChIKey of 1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)propan-2-one;hydrochloride?
The InChIKey is RTRIMBBFWWNCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F4N6O.ClH/c1-32-17(7-15-3-5-30-9-19(15)32)21(34-11-24(26,27)12-34)23(36)22(35-13-25(28,29)14-35)18-8-16-4-6-31-10-20(16)33(18)2;/h7-8,21-22,30-31H,3-6,9-14H2,1-2H3;1H.
What are the key properties of 1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)propan-2-one;hydrochloride?
1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)propan-2-one;hydrochloride has a molecular weight of 545.03 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,3-difluoroazetidin-1-yl)-1,3-bis(1-methyl-4,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)propan-2-one;hydrochloride is sourced from PubChem (CID 169082508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).