3-[(2S)-3,3-difluoro-2-methyl-2-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]azetidin-1-yl]-3-oxopropanenitrile

C17H20F2N6O — CID 129267754

IUPAC3-[(2S)-3,3-difluoro-2-methyl-2-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]azetidin-1-yl]-3-oxopropanenitrile
SMILESCN(CCC[C@]1(C)N(C(=O)CC#N)CC1(F)F)c1ncnc2[nH]ccc12
InChIInChI=1S/C17H20F2N6O/c1-16(17(18,19)10-25(16)13(26)4-7-20)6-3-9-24(2)15-12-5-8-21-14(12)22-11-23-15/h5,8,11H,3-4,6,9-10H2,1-2H3,(H,21,22,23)/t16-/m0/s1
InChIKeyIGUXQKCNRDLDSK-INIZCTEOSA-N
MW362.38 g/mol
LogP2.32
Rot. Bonds6

About 3-[(2S)-3,3-difluoro-2-methyl-2-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]azetidin-1-yl]-3-oxopropanenitrile

3-[(2S)-3,3-difluoro-2-methyl-2-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]azetidin-1-yl]-3-oxopropanenitrile (PubChem CID 129267754) has the molecular formula C17H20F2N6O and a molecular weight of 362.38 g/mol. Its IUPAC name is 3-[(2S)-3,3-difluoro-2-methyl-2-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]azetidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(2S)-3,3-difluoro-2-methyl-2-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]azetidin-1-yl]-3-oxopropanenitrile
PubChem CID129267754
Molecular FormulaC17H20F2N6O
Molecular Weight362.38 g/mol
Exact Mass362.17
IUPAC Name3-[(2S)-3,3-difluoro-2-methyl-2-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]azetidin-1-yl]-3-oxopropanenitrile
SMILESCN(CCC[C@]1(C)N(C(=O)CC#N)CC1(F)F)c1ncnc2[nH]ccc12
InChIInChI=1S/C17H20F2N6O/c1-16(17(18,19)10-25(16)13(26)4-7-20)6-3-9-24(2)15-12-5-8-21-14(12)22-11-23-15/h5,8,11H,3-4,6,9-10H2,1-2H3,(H,21,22,23)/t16-/m0/s1
InChIKeyIGUXQKCNRDLDSK-INIZCTEOSA-N
XLogP2.32
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(2S)-3,3-difluoro-2-methyl-2-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]azetidin-1-yl]-3-oxopropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3,3-difluoro-2-methyl-2-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]azetidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(2S)-3,3-difluoro-2-methyl-2-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]azetidin-1-yl]-3-oxopropanenitrile (CID 129267754) is 3-[(2S)-3,3-difluoro-2-methyl-2-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]azetidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(2S)-3,3-difluoro-2-methyl-2-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]azetidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(2S)-3,3-difluoro-2-methyl-2-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]azetidin-1-yl]-3-oxopropanenitrile is CN(CCC[C@]1(C)N(C(=O)CC#N)CC1(F)F)c1ncnc2[nH]ccc12.
What is the InChIKey of 3-[(2S)-3,3-difluoro-2-methyl-2-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]azetidin-1-yl]-3-oxopropanenitrile?
The InChIKey is IGUXQKCNRDLDSK-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20F2N6O/c1-16(17(18,19)10-25(16)13(26)4-7-20)6-3-9-24(2)15-12-5-8-21-14(12)22-11-23-15/h5,8,11H,3-4,6,9-10H2,1-2H3,(H,21,22,23)/t16-/m0/s1.
What are the key properties of 3-[(2S)-3,3-difluoro-2-methyl-2-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]azetidin-1-yl]-3-oxopropanenitrile?
3-[(2S)-3,3-difluoro-2-methyl-2-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]azetidin-1-yl]-3-oxopropanenitrile has a molecular weight of 362.38 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3,3-difluoro-2-methyl-2-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]azetidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 129267754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).