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

C21H20F3N5O2 — CID 171362576

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(2-oxopyrrolidin-1-yl)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCCC3=O)c(=O)cc2n1
InChIInChI=1S/C21H20F3N5O2/c1-11(13-5-3-6-14(19(13)22)20(23)24)25-21-15-10-29(28-8-4-7-17(28)30)18(31)9-16(15)26-12(2)27-21/h3,5-6,9-11,20H,4,7-8H2,1-2H3,(H,25,26,27)/t11-/m1/s1
InChIKeyMEQJNLDAKBFDER-LLVKDONJSA-N
MW431.42 g/mol
LogP3.61
Rot. Bonds5

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

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(2-oxopyrrolidin-1-yl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 171362576) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(2-oxopyrrolidin-1-yl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(2-oxopyrrolidin-1-yl)pyrido[4,3-d]pyrimidin-7-one
PubChem CID171362576
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(2-oxopyrrolidin-1-yl)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCCC3=O)c(=O)cc2n1
InChIInChI=1S/C21H20F3N5O2/c1-11(13-5-3-6-14(19(13)22)20(23)24)25-21-15-10-29(28-8-4-7-17(28)30)18(31)9-16(15)26-12(2)27-21/h3,5-6,9-11,20H,4,7-8H2,1-2H3,(H,25,26,27)/t11-/m1/s1
InChIKeyMEQJNLDAKBFDER-LLVKDONJSA-N
XLogP3.61
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.61
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-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
US10829487, Example I-163
CID 138750591

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(2-oxopyrrolidin-1-yl)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(2-oxopyrrolidin-1-yl)pyrido[4,3-d]pyrimidin-7-one (CID 171362576) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(2-oxopyrrolidin-1-yl)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(2-oxopyrrolidin-1-yl)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(2-oxopyrrolidin-1-yl)pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCCC3=O)c(=O)cc2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(2-oxopyrrolidin-1-yl)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is MEQJNLDAKBFDER-LLVKDONJSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-11(13-5-3-6-14(19(13)22)20(23)24)25-21-15-10-29(28-8-4-7-17(28)30)18(31)9-16(15)26-12(2)27-21/h3,5-6,9-11,20H,4,7-8H2,1-2H3,(H,25,26,27)/t11-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(2-oxopyrrolidin-1-yl)pyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(2-oxopyrrolidin-1-yl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 431.42 g/mol, XLogP of 3.61, 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-(2-oxopyrrolidin-1-yl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 171362576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).