6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C17H22F2N6O2S — CID 53006903

IUPAC6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCc1c(S(=O)(=O)N2CCc3nc(N4CCCCC4)ncc3C2)cnn1C(F)F
InChIInChI=1S/C17H22F2N6O2S/c1-12-15(10-21-25(12)16(18)19)28(26,27)24-8-5-14-13(11-24)9-20-17(22-14)23-6-3-2-4-7-23/h9-10,16H,2-8,11H2,1H3
InChIKeyBMVILGXOTJVITG-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.11
Rot. Bonds4

About 6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 53006903) has the molecular formula C17H22F2N6O2S and a molecular weight of 412.47 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID53006903
Molecular FormulaC17H22F2N6O2S
Molecular Weight412.47 g/mol
Exact Mass412.15
IUPAC Name6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCc1c(S(=O)(=O)N2CCc3nc(N4CCCCC4)ncc3C2)cnn1C(F)F
InChIInChI=1S/C17H22F2N6O2S/c1-12-15(10-21-25(12)16(18)19)28(26,27)24-8-5-14-13(11-24)9-20-17(22-14)23-6-3-2-4-7-23/h9-10,16H,2-8,11H2,1H3
InChIKeyBMVILGXOTJVITG-UHFFFAOYSA-N
XLogP2.11
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 53006903) is 6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is Cc1c(S(=O)(=O)N2CCc3nc(N4CCCCC4)ncc3C2)cnn1C(F)F.
What is the InChIKey of 6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is BMVILGXOTJVITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N6O2S/c1-12-15(10-21-25(12)16(18)19)28(26,27)24-8-5-14-13(11-24)9-20-17(22-14)23-6-3-2-4-7-23/h9-10,16H,2-8,11H2,1H3.
What are the key properties of 6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 412.47 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 53006903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).