4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrido[4,3-d]pyrimidin-7-one

C21H18F4N4O — CID 138750594

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrido[4,3-d]pyrimidin-7-one
SMILESC[C@@H](Nc1ncnc2cc(=O)n(C34CC(F)(C3)C4)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H18F4N4O/c1-11(12-3-2-4-13(17(12)22)18(23)24)28-19-14-6-29(21-7-20(25,8-21)9-21)16(30)5-15(14)26-10-27-19/h2-6,10-11,18H,7-9H2,1H3,(H,26,27,28)/t11-,20?,21?/m1/s1
InChIKeyMSNZQZZNHYNTPM-JPTDQPFESA-N
MW418.39 g/mol
LogP4.64
Rot. Bonds5

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750594) has the molecular formula C21H18F4N4O and a molecular weight of 418.39 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrido[4,3-d]pyrimidin-7-one
PubChem CID138750594
Molecular FormulaC21H18F4N4O
Molecular Weight418.39 g/mol
Exact Mass418.14
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrido[4,3-d]pyrimidin-7-one
SMILESC[C@@H](Nc1ncnc2cc(=O)n(C34CC(F)(C3)C4)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H18F4N4O/c1-11(12-3-2-4-13(17(12)22)18(23)24)28-19-14-6-29(21-7-20(25,8-21)9-21)16(30)5-15(14)26-10-27-19/h2-6,10-11,18H,7-9H2,1H3,(H,26,27,28)/t11-,20?,21?/m1/s1
InChIKeyMSNZQZZNHYNTPM-JPTDQPFESA-N
XLogP4.64
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrido[4,3-d]pyrimidin-7-one with MolForge

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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-43
CID 138750575
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-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrido[4,3-d]pyrimidin-7-one (CID 138750594) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrido[4,3-d]pyrimidin-7-one is C[C@@H](Nc1ncnc2cc(=O)n(C34CC(F)(C3)C4)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is MSNZQZZNHYNTPM-JPTDQPFESA-N. The full InChI is InChI=1S/C21H18F4N4O/c1-11(12-3-2-4-13(17(12)22)18(23)24)28-19-14-6-29(21-7-20(25,8-21)9-21)16(30)5-15(14)26-10-27-19/h2-6,10-11,18H,7-9H2,1H3,(H,26,27,28)/t11-,20?,21?/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 418.39 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).