6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoropyrido[4,3-d]pyrimidin-7-one

C20H16F6N4O — CID 138750784

IUPAC6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoropyrido[4,3-d]pyrimidin-7-one
SMILESC[C@@H](Nc1ncnc2c(F)c(=O)n(C3(C(F)F)CC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C20H16F6N4O/c1-9(10-3-2-4-11(13(10)21)16(23)24)29-17-12-7-30(20(5-6-20)19(25)26)18(31)14(22)15(12)27-8-28-17/h2-4,7-9,16,19H,5-6H2,1H3,(H,27,28,29)/t9-/m1/s1
InChIKeyYPSONZJHQZOMBF-SECBINFHSA-N
MW442.36 g/mol
LogP4.93
Rot. Bonds6

About 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoropyrido[4,3-d]pyrimidin-7-one

6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoropyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750784) has the molecular formula C20H16F6N4O and a molecular weight of 442.36 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoropyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoropyrido[4,3-d]pyrimidin-7-one
PubChem CID138750784
Molecular FormulaC20H16F6N4O
Molecular Weight442.36 g/mol
Exact Mass442.12
IUPAC Name6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoropyrido[4,3-d]pyrimidin-7-one
SMILESC[C@@H](Nc1ncnc2c(F)c(=O)n(C3(C(F)F)CC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C20H16F6N4O/c1-9(10-3-2-4-11(13(10)21)16(23)24)29-17-12-7-30(20(5-6-20)19(25)26)18(31)14(22)15(12)27-8-28-17/h2-4,7-9,16,19H,5-6H2,1H3,(H,27,28,29)/t9-/m1/s1
InChIKeyYPSONZJHQZOMBF-SECBINFHSA-N
XLogP4.93
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoropyrido[4,3-d]pyrimidin-7-one with MolForge

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Related Compounds

7-[1-(4-fluorophenyl)cyclopropyl]-6-imino-13-methyl-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 145977761
4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]-6,7-dihydroquinazoline-8-carboxamide
CID 68078593
4-[[(1S)-2-[cyclopropyl(methyl)amino]-1-phenylethyl]amino]-6,7-dihydroquinazoline-8-carboxamide
CID 68079076
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-72
CID 138750571
US10829487, Example I-38
CID 138750572
US10829487, Example I-52
CID 138750573

Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoropyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoropyrido[4,3-d]pyrimidin-7-one (CID 138750784) is 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoropyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoropyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoropyrido[4,3-d]pyrimidin-7-one is C[C@@H](Nc1ncnc2c(F)c(=O)n(C3(C(F)F)CC3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoropyrido[4,3-d]pyrimidin-7-one?
The InChIKey is YPSONZJHQZOMBF-SECBINFHSA-N. The full InChI is InChI=1S/C20H16F6N4O/c1-9(10-3-2-4-11(13(10)21)16(23)24)29-17-12-7-30(20(5-6-20)19(25)26)18(31)14(22)15(12)27-8-28-17/h2-4,7-9,16,19H,5-6H2,1H3,(H,27,28,29)/t9-/m1/s1.
What are the key properties of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoropyrido[4,3-d]pyrimidin-7-one?
6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoropyrido[4,3-d]pyrimidin-7-one has a molecular weight of 442.36 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoropyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).