4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-one

C21H22F3N5O — CID 171362573

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCCC3)c(=O)cc2n1
InChIInChI=1S/C21H22F3N5O/c1-12(14-6-5-7-15(19(14)22)20(23)24)25-21-16-11-29(28-8-3-4-9-28)18(30)10-17(16)26-13(2)27-21/h5-7,10-12,20H,3-4,8-9H2,1-2H3,(H,25,26,27)/t12-/m1/s1
InChIKeyQFCHJPYTHMATCP-GFCCVEGCSA-N
MW417.44 g/mol
LogP4.08
Rot. Bonds5

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 171362573) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-one
PubChem CID171362573
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCCC3)c(=O)cc2n1
InChIInChI=1S/C21H22F3N5O/c1-12(14-6-5-7-15(19(14)22)20(23)24)25-21-16-11-29(28-8-3-4-9-28)18(30)10-17(16)26-13(2)27-21/h5-7,10-12,20H,3-4,8-9H2,1-2H3,(H,25,26,27)/t12-/m1/s1
InChIKeyQFCHJPYTHMATCP-GFCCVEGCSA-N
XLogP4.08
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10829487, Example I-19
CID 138750523
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-72
CID 138750571
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]-2-methyl-6-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-one (CID 171362573) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCCC3)c(=O)cc2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is QFCHJPYTHMATCP-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-12(14-6-5-7-15(19(14)22)20(23)24)25-21-16-11-29(28-8-3-4-9-28)18(30)10-17(16)26-13(2)27-21/h5-7,10-12,20H,3-4,8-9H2,1-2H3,(H,25,26,27)/t12-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 417.44 g/mol, XLogP of 4.08, 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]-2-methyl-6-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 171362573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).