1-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine

C20H23F2N5O3S — CID 148897011

IUPAC1-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine
SMILESCC(C)Oc1cc2c(cn1)CN=C2c1ccnc(N2CCN(S(=O)(=O)C(F)F)CC2)c1
InChIInChI=1S/C20H23F2N5O3S/c1-13(2)30-18-10-16-15(11-24-18)12-25-19(16)14-3-4-23-17(9-14)26-5-7-27(8-6-26)31(28,29)20(21)22/h3-4,9-11,13,20H,5-8,12H2,1-2H3
InChIKeyPGBCLMFIMRDKEZ-UHFFFAOYSA-N
MW451.50 g/mol
LogP2.29
Rot. Bonds6

About 1-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine

1-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine (PubChem CID 148897011) has the molecular formula C20H23F2N5O3S and a molecular weight of 451.50 g/mol. Its IUPAC name is 1-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name1-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine
PubChem CID148897011
Molecular FormulaC20H23F2N5O3S
Molecular Weight451.50 g/mol
Exact Mass451.15
IUPAC Name1-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine
SMILESCC(C)Oc1cc2c(cn1)CN=C2c1ccnc(N2CCN(S(=O)(=O)C(F)F)CC2)c1
InChIInChI=1S/C20H23F2N5O3S/c1-13(2)30-18-10-16-15(11-24-18)12-25-19(16)14-3-4-23-17(9-14)26-5-7-27(8-6-26)31(28,29)20(21)22/h3-4,9-11,13,20H,5-8,12H2,1-2H3
InChIKeyPGBCLMFIMRDKEZ-UHFFFAOYSA-N
XLogP2.29
TPSA87.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 68211784
(2R)-2-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydrofuro[2,3-c]pyridine
CID 71208589
2-[4-[3-(Oxan-4-yl)pyridin-2-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 58547881
US10730850, Example 1.087
CID 138482788
1-[6-(3-Pyridin-3-ylpropoxy)-5-(trifluoromethyl)pyridin-2-yl]piperazine
CID 10365131
N-methylsulfonyl-N-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]oxyphenyl]methanesulfonamide
CID 23159143
2-[4-[[4-(1-Methylsulfonylpiperidin-4-yl)phenoxy]methyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 25253001
1-Methylsulfonyl-4-[5-[[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]methoxy]pyridin-2-yl]piperazine
CID 25254705
1-Methylsulfonyl-4-[[4-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]oxyphenyl]methyl]piperazine
CID 44481052
1-[[4-[1-(5-Fluoro-2-pyridinyl)piperidin-4-yl]oxyphenyl]methyl]-4-methylsulfonylpiperazine
CID 44481053
2-methylsulfonyl-6-[3-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]propoxy]-3,4-dihydro-1H-isoquinoline
CID 45275063
6-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 45275408

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine?
The IUPAC name of 1-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine (CID 148897011) is 1-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine.
What is the SMILES notation for 1-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine?
The canonical SMILES for 1-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine is CC(C)Oc1cc2c(cn1)CN=C2c1ccnc(N2CCN(S(=O)(=O)C(F)F)CC2)c1.
What is the InChIKey of 1-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine?
The InChIKey is PGBCLMFIMRDKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O3S/c1-13(2)30-18-10-16-15(11-24-18)12-25-19(16)14-3-4-23-17(9-14)26-5-7-27(8-6-26)31(28,29)20(21)22/h3-4,9-11,13,20H,5-8,12H2,1-2H3.
What are the key properties of 1-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine?
1-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine has a molecular weight of 451.50 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine is sourced from PubChem (CID 148897011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).