6-(7H-cyclopenta[b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C22H26FN5O2S — CID 157390553

IUPAC6-(7H-cyclopenta[b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCS(=O)(=O)N1CCC(c2ncnc3c2CN(c2ccnc4c2C=CC4)C(CF)C3)CC1
InChIInChI=1S/C22H26FN5O2S/c1-31(29,30)27-9-6-15(7-10-27)22-18-13-28(16(12-23)11-20(18)25-14-26-22)21-5-8-24-19-4-2-3-17(19)21/h2-3,5,8,14-16H,4,6-7,9-13H2,1H3
InChIKeyXRHRMURSXAUYSG-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.48
Rot. Bonds4

About 6-(7H-cyclopenta[b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-(7H-cyclopenta[b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 157390553) has the molecular formula C22H26FN5O2S and a molecular weight of 443.55 g/mol. Its IUPAC name is 6-(7H-cyclopenta[b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-(7H-cyclopenta[b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID157390553
Molecular FormulaC22H26FN5O2S
Molecular Weight443.55 g/mol
Exact Mass443.18
IUPAC Name6-(7H-cyclopenta[b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCS(=O)(=O)N1CCC(c2ncnc3c2CN(c2ccnc4c2C=CC4)C(CF)C3)CC1
InChIInChI=1S/C22H26FN5O2S/c1-31(29,30)27-9-6-15(7-10-27)22-18-13-28(16(12-23)11-20(18)25-14-26-22)21-5-8-24-19-4-2-3-17(19)21/h2-3,5,8,14-16H,4,6-7,9-13H2,1H3
InChIKeyXRHRMURSXAUYSG-UHFFFAOYSA-N
XLogP2.48
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(7H-cyclopenta[b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-(7H-cyclopenta[b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 157390553) is 6-(7H-cyclopenta[b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-(7H-cyclopenta[b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-(7H-cyclopenta[b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CS(=O)(=O)N1CCC(c2ncnc3c2CN(c2ccnc4c2C=CC4)C(CF)C3)CC1.
What is the InChIKey of 6-(7H-cyclopenta[b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is XRHRMURSXAUYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2S/c1-31(29,30)27-9-6-15(7-10-27)22-18-13-28(16(12-23)11-20(18)25-14-26-22)21-5-8-24-19-4-2-3-17(19)21/h2-3,5,8,14-16H,4,6-7,9-13H2,1H3.
What are the key properties of 6-(7H-cyclopenta[b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-(7H-cyclopenta[b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 443.55 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7H-cyclopenta[b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 157390553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).