3-[(4,4-difluoropiperidin-1-yl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

C20H27F2N3O2 — CID 138667954

IUPAC3-[(4,4-difluoropiperidin-1-yl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1nc2c(cc1CN1CCC(F)(F)CC1)C(=O)N([C@H]1CCCC[C@@H]1O)C2
InChIInChI=1S/C20H27F2N3O2/c1-13-14(11-24-8-6-20(21,22)7-9-24)10-15-16(23-13)12-25(19(15)27)17-4-2-3-5-18(17)26/h10,17-18,26H,2-9,11-12H2,1H3/t17-,18-/m0/s1
InChIKeySDPGNQSQBMFAJP-ROUUACIJSA-N
MW379.45 g/mol
LogP2.88
Rot. Bonds3

About 3-[(4,4-difluoropiperidin-1-yl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

3-[(4,4-difluoropiperidin-1-yl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 138667954) has the molecular formula C20H27F2N3O2 and a molecular weight of 379.45 g/mol. Its IUPAC name is 3-[(4,4-difluoropiperidin-1-yl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-[(4,4-difluoropiperidin-1-yl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID138667954
Molecular FormulaC20H27F2N3O2
Molecular Weight379.45 g/mol
Exact Mass379.21
IUPAC Name3-[(4,4-difluoropiperidin-1-yl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1nc2c(cc1CN1CCC(F)(F)CC1)C(=O)N([C@H]1CCCC[C@@H]1O)C2
InChIInChI=1S/C20H27F2N3O2/c1-13-14(11-24-8-6-20(21,22)7-9-24)10-15-16(23-13)12-25(19(15)27)17-4-2-3-5-18(17)26/h10,17-18,26H,2-9,11-12H2,1H3/t17-,18-/m0/s1
InChIKeySDPGNQSQBMFAJP-ROUUACIJSA-N
XLogP2.88
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-difluoropiperidin-1-yl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-[(4,4-difluoropiperidin-1-yl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 138667954) is 3-[(4,4-difluoropiperidin-1-yl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-[(4,4-difluoropiperidin-1-yl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-[(4,4-difluoropiperidin-1-yl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1nc2c(cc1CN1CCC(F)(F)CC1)C(=O)N([C@H]1CCCC[C@@H]1O)C2.
What is the InChIKey of 3-[(4,4-difluoropiperidin-1-yl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is SDPGNQSQBMFAJP-ROUUACIJSA-N. The full InChI is InChI=1S/C20H27F2N3O2/c1-13-14(11-24-8-6-20(21,22)7-9-24)10-15-16(23-13)12-25(19(15)27)17-4-2-3-5-18(17)26/h10,17-18,26H,2-9,11-12H2,1H3/t17-,18-/m0/s1.
What are the key properties of 3-[(4,4-difluoropiperidin-1-yl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
3-[(4,4-difluoropiperidin-1-yl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 379.45 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-difluoropiperidin-1-yl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 138667954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).