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

C22H25F2N5O2S — CID 159885581

IUPAC6-(7H-cyclopenta[b]pyridin-4-yl)-7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCS(=O)(=O)N1CCC(c2ncnc3c2CN(c2ccnc4c2C=CC4)C(C(F)F)C3)CC1
InChIInChI=1S/C22H25F2N5O2S/c1-32(30,31)28-9-6-14(7-10-28)21-16-12-29(19-5-8-25-17-4-2-3-15(17)19)20(22(23)24)11-18(16)26-13-27-21/h2-3,5,8,13-14,20,22H,4,6-7,9-12H2,1H3
InChIKeyLXONSHQMXXPEJX-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.78
Rot. Bonds4

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

6-(7H-cyclopenta[b]pyridin-4-yl)-7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 159885581) has the molecular formula C22H25F2N5O2S and a molecular weight of 461.54 g/mol. Its IUPAC name is 6-(7H-cyclopenta[b]pyridin-4-yl)-7-(difluoromethyl)-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-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID159885581
Molecular FormulaC22H25F2N5O2S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC Name6-(7H-cyclopenta[b]pyridin-4-yl)-7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCS(=O)(=O)N1CCC(c2ncnc3c2CN(c2ccnc4c2C=CC4)C(C(F)F)C3)CC1
InChIInChI=1S/C22H25F2N5O2S/c1-32(30,31)28-9-6-14(7-10-28)21-16-12-29(19-5-8-25-17-4-2-3-15(17)19)20(22(23)24)11-18(16)26-13-27-21/h2-3,5,8,13-14,20,22H,4,6-7,9-12H2,1H3
InChIKeyLXONSHQMXXPEJX-UHFFFAOYSA-N
XLogP2.78
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.78
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-(difluoromethyl)-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-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 159885581) is 6-(7H-cyclopenta[b]pyridin-4-yl)-7-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CS(=O)(=O)N1CCC(c2ncnc3c2CN(c2ccnc4c2C=CC4)C(C(F)F)C3)CC1.
What is the InChIKey of 6-(7H-cyclopenta[b]pyridin-4-yl)-7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is LXONSHQMXXPEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O2S/c1-32(30,31)28-9-6-14(7-10-28)21-16-12-29(19-5-8-25-17-4-2-3-15(17)19)20(22(23)24)11-18(16)26-13-27-21/h2-3,5,8,13-14,20,22H,4,6-7,9-12H2,1H3.
What are the key properties of 6-(7H-cyclopenta[b]pyridin-4-yl)-7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-(7H-cyclopenta[b]pyridin-4-yl)-7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 461.54 g/mol, XLogP of 2.78, 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-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 159885581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).