2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone

C21H24F2N4O — CID 140830603

IUPAC2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone
SMILESCc1nc2c(c(C)c1C)CN(C(=O)CC1CN(c3ccnc(C(F)F)c3)C1)C2
InChIInChI=1S/C21H24F2N4O/c1-12-13(2)17-10-27(11-19(17)25-14(12)3)20(28)6-15-8-26(9-15)16-4-5-24-18(7-16)21(22)23/h4-5,7,15,21H,6,8-11H2,1-3H3
InChIKeyBMHAKOSEQPEBKF-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.71
Rot. Bonds4

About 2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone

2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone (PubChem CID 140830603) has the molecular formula C21H24F2N4O and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone.

Molecular Properties

Compound Name2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone
PubChem CID140830603
Molecular FormulaC21H24F2N4O
Molecular Weight386.45 g/mol
Exact Mass386.19
IUPAC Name2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone
SMILESCc1nc2c(c(C)c1C)CN(C(=O)CC1CN(c3ccnc(C(F)F)c3)C1)C2
InChIInChI=1S/C21H24F2N4O/c1-12-13(2)17-10-27(11-19(17)25-14(12)3)20(28)6-15-8-26(9-15)16-4-5-24-18(7-16)21(22)23/h4-5,7,15,21H,6,8-11H2,1-3H3
InChIKeyBMHAKOSEQPEBKF-UHFFFAOYSA-N
XLogP3.71
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone?
The IUPAC name of 2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone (CID 140830603) is 2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone.
What is the SMILES notation for 2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone?
The canonical SMILES for 2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone is Cc1nc2c(c(C)c1C)CN(C(=O)CC1CN(c3ccnc(C(F)F)c3)C1)C2.
What is the InChIKey of 2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone?
The InChIKey is BMHAKOSEQPEBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O/c1-12-13(2)17-10-27(11-19(17)25-14(12)3)20(28)6-15-8-26(9-15)16-4-5-24-18(7-16)21(22)23/h4-5,7,15,21H,6,8-11H2,1-3H3.
What are the key properties of 2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone?
2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone has a molecular weight of 386.45 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(difluoromethyl)-4-pyridinyl]azetidin-3-yl]-1-(2,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone is sourced from PubChem (CID 140830603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).