4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4,4-difluoropiperidin-1-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one

C22H22F5N5O — CID 167432584

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4,4-difluoropiperidin-1-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCC(F)(F)CC3)c(=O)cc2n1
InChIInChI=1S/C22H22F5N5O/c1-12(14-4-3-5-15(19(14)23)20(24)25)28-21-16-11-32(31-8-6-22(26,27)7-9-31)18(33)10-17(16)29-13(2)30-21/h3-5,10-12,20H,6-9H2,1-2H3,(H,28,29,30)/t12-/m1/s1
InChIKeyITALGSNITXNHJY-GFCCVEGCSA-N
MW467.44 g/mol
LogP4.72
Rot. Bonds5

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4,4-difluoropiperidin-1-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4,4-difluoropiperidin-1-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 167432584) has the molecular formula C22H22F5N5O and a molecular weight of 467.44 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4,4-difluoropiperidin-1-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4,4-difluoropiperidin-1-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID167432584
Molecular FormulaC22H22F5N5O
Molecular Weight467.44 g/mol
Exact Mass467.17
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4,4-difluoropiperidin-1-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCC(F)(F)CC3)c(=O)cc2n1
InChIInChI=1S/C22H22F5N5O/c1-12(14-4-3-5-15(19(14)23)20(24)25)28-21-16-11-32(31-8-6-22(26,27)7-9-31)18(33)10-17(16)29-13(2)30-21/h3-5,10-12,20H,6-9H2,1-2H3,(H,28,29,30)/t12-/m1/s1
InChIKeyITALGSNITXNHJY-GFCCVEGCSA-N
XLogP4.72
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4,4-difluoropiperidin-1-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one with MolForge

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Related Compounds

US10829487, Example I-19
CID 138750523
US10829487, Example I-36
CID 138750559
US10829487, Example I-97
CID 138750561
US10829487, Example I-32
CID 138750566
US10829487, Example I-100
CID 138750567
US10829487, Example I-10
CID 138750568
US10829487, Example I-38
CID 138750572
US10829487, Example I-52
CID 138750573
US10829487, Example I-70
CID 138750577
US10829487, Example I-56
CID 138750583
US10829487, Example I-87
CID 138750586
US10829487, Example I-162
CID 138750590

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4,4-difluoropiperidin-1-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4,4-difluoropiperidin-1-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 167432584) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4,4-difluoropiperidin-1-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4,4-difluoropiperidin-1-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4,4-difluoropiperidin-1-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCC(F)(F)CC3)c(=O)cc2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4,4-difluoropiperidin-1-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is ITALGSNITXNHJY-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22F5N5O/c1-12(14-4-3-5-15(19(14)23)20(24)25)28-21-16-11-32(31-8-6-22(26,27)7-9-31)18(33)10-17(16)29-13(2)30-21/h3-5,10-12,20H,6-9H2,1-2H3,(H,28,29,30)/t12-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4,4-difluoropiperidin-1-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4,4-difluoropiperidin-1-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 467.44 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4,4-difluoropiperidin-1-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 167432584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).