6-[(3S)-1-acetyl-3-(trifluoromethyl)pyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione

C24H23F6N5O3 — CID 166147469

IUPAC6-[(3S)-1-acetyl-3-(trifluoromethyl)pyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESCC(=O)N1CC[C@@](n2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nn(C)c(=O)c3cc2=O)(C(F)(F)F)C1
InChIInChI=1S/C24H23F6N5O3/c1-12(14-5-4-6-15(19(14)25)20(26)27)31-21-17-10-35(18(37)9-16(17)22(38)33(3)32-21)23(24(28,29)30)7-8-34(11-23)13(2)36/h4-6,9-10,12,20H,7-8,11H2,1-3H3,(H,31,32)/t12-,23+/m1/s1
InChIKeyNVEVZVXXNJOHMK-SPSFWMDKSA-N
MW543.47 g/mol
LogP3.85
Rot. Bonds5

About 6-[(3S)-1-acetyl-3-(trifluoromethyl)pyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione

6-[(3S)-1-acetyl-3-(trifluoromethyl)pyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147469) has the molecular formula C24H23F6N5O3 and a molecular weight of 543.47 g/mol. Its IUPAC name is 6-[(3S)-1-acetyl-3-(trifluoromethyl)pyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

Compound Name6-[(3S)-1-acetyl-3-(trifluoromethyl)pyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
PubChem CID166147469
Molecular FormulaC24H23F6N5O3
Molecular Weight543.47 g/mol
Exact Mass543.17
IUPAC Name6-[(3S)-1-acetyl-3-(trifluoromethyl)pyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESCC(=O)N1CC[C@@](n2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nn(C)c(=O)c3cc2=O)(C(F)(F)F)C1
InChIInChI=1S/C24H23F6N5O3/c1-12(14-5-4-6-15(19(14)25)20(26)27)31-21-17-10-35(18(37)9-16(17)22(38)33(3)32-21)23(24(28,29)30)7-8-34(11-23)13(2)36/h4-6,9-10,12,20H,7-8,11H2,1-3H3,(H,31,32)/t12-,23+/m1/s1
InChIKeyNVEVZVXXNJOHMK-SPSFWMDKSA-N
XLogP3.85
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(3S)-1-acetyl-3-(trifluoromethyl)pyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione with MolForge

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Related Compounds

US10829487, Example I-162
CID 138750590
US10829487, Example I-163
CID 138750591
US10829487, Example I-175
CID 138750828
US10829487, Example I-164
CID 138751044
3-cyclopropyl-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-9-[(3R)-3-fluoropyrrolidin-1-yl]-7,8,9,10-tetrahydrobenzo[c][2,7]naphthyridin-2-one
CID 178319632
US20240279221, Example 23
CID 166147388
US20240279221, Example 149
CID 166147389
US20240279221, Example 20
CID 166147392
US20240279221, Example 134
CID 166147400
US20240279221, Example 2
CID 166147401
US20240279221, Example 141
CID 166147403
US20240279221, Example 145
CID 166147408

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-1-acetyl-3-(trifluoromethyl)pyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The IUPAC name of 6-[(3S)-1-acetyl-3-(trifluoromethyl)pyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (CID 166147469) is 6-[(3S)-1-acetyl-3-(trifluoromethyl)pyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.
What is the SMILES notation for 6-[(3S)-1-acetyl-3-(trifluoromethyl)pyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The canonical SMILES for 6-[(3S)-1-acetyl-3-(trifluoromethyl)pyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is CC(=O)N1CC[C@@](n2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nn(C)c(=O)c3cc2=O)(C(F)(F)F)C1.
What is the InChIKey of 6-[(3S)-1-acetyl-3-(trifluoromethyl)pyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is NVEVZVXXNJOHMK-SPSFWMDKSA-N. The full InChI is InChI=1S/C24H23F6N5O3/c1-12(14-5-4-6-15(19(14)25)20(26)27)31-21-17-10-35(18(37)9-16(17)22(38)33(3)32-21)23(24(28,29)30)7-8-34(11-23)13(2)36/h4-6,9-10,12,20H,7-8,11H2,1-3H3,(H,31,32)/t12-,23+/m1/s1.
What are the key properties of 6-[(3S)-1-acetyl-3-(trifluoromethyl)pyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
6-[(3S)-1-acetyl-3-(trifluoromethyl)pyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 543.47 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-1-acetyl-3-(trifluoromethyl)pyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).