8-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,3,5-trimethyl-1-[(4-methylmorpholin-2-yl)methyl]pyrrolo[3,2-g]phthalazin-2-one

C28H32F3N5O2 — CID 167310901

IUPAC8-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,3,5-trimethyl-1-[(4-methylmorpholin-2-yl)methyl]pyrrolo[3,2-g]phthalazin-2-one
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc12)C(C)(C)C(=O)N3CC1CN(C)CCO1
InChIInChI=1S/C28H32F3N5O2/c1-15(18-7-6-8-19(24(18)29)25(30)31)32-26-21-12-23-22(11-20(21)16(2)33-34-26)28(3,4)27(37)36(23)14-17-13-35(5)9-10-38-17/h6-8,11-12,15,17,25H,9-10,13-14H2,1-5H3,(H,32,34)/t15-,17?/m1/s1
InChIKeyJSAVAPSICUPCMV-LDCVWXEPSA-N
MW527.59 g/mol
LogP5.14
Rot. Bonds6

About 8-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,3,5-trimethyl-1-[(4-methylmorpholin-2-yl)methyl]pyrrolo[3,2-g]phthalazin-2-one

8-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,3,5-trimethyl-1-[(4-methylmorpholin-2-yl)methyl]pyrrolo[3,2-g]phthalazin-2-one (PubChem CID 167310901) has the molecular formula C28H32F3N5O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is 8-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,3,5-trimethyl-1-[(4-methylmorpholin-2-yl)methyl]pyrrolo[3,2-g]phthalazin-2-one.

Molecular Properties

Compound Name8-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,3,5-trimethyl-1-[(4-methylmorpholin-2-yl)methyl]pyrrolo[3,2-g]phthalazin-2-one
PubChem CID167310901
Molecular FormulaC28H32F3N5O2
Molecular Weight527.59 g/mol
Exact Mass527.25
IUPAC Name8-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,3,5-trimethyl-1-[(4-methylmorpholin-2-yl)methyl]pyrrolo[3,2-g]phthalazin-2-one
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc12)C(C)(C)C(=O)N3CC1CN(C)CCO1
InChIInChI=1S/C28H32F3N5O2/c1-15(18-7-6-8-19(24(18)29)25(30)31)32-26-21-12-23-22(11-20(21)16(2)33-34-26)28(3,4)27(37)36(23)14-17-13-35(5)9-10-38-17/h6-8,11-12,15,17,25H,9-10,13-14H2,1-5H3,(H,32,34)/t15-,17?/m1/s1
InChIKeyJSAVAPSICUPCMV-LDCVWXEPSA-N
XLogP5.14
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,3,5-trimethyl-1-[(4-methylmorpholin-2-yl)methyl]pyrrolo[3,2-g]phthalazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,3,5-trimethyl-1-[(4-methylmorpholin-2-yl)methyl]pyrrolo[3,2-g]phthalazin-2-one?
The IUPAC name of 8-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,3,5-trimethyl-1-[(4-methylmorpholin-2-yl)methyl]pyrrolo[3,2-g]phthalazin-2-one (CID 167310901) is 8-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,3,5-trimethyl-1-[(4-methylmorpholin-2-yl)methyl]pyrrolo[3,2-g]phthalazin-2-one.
What is the SMILES notation for 8-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,3,5-trimethyl-1-[(4-methylmorpholin-2-yl)methyl]pyrrolo[3,2-g]phthalazin-2-one?
The canonical SMILES for 8-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,3,5-trimethyl-1-[(4-methylmorpholin-2-yl)methyl]pyrrolo[3,2-g]phthalazin-2-one is Cc1nnc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc12)C(C)(C)C(=O)N3CC1CN(C)CCO1.
What is the InChIKey of 8-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,3,5-trimethyl-1-[(4-methylmorpholin-2-yl)methyl]pyrrolo[3,2-g]phthalazin-2-one?
The InChIKey is JSAVAPSICUPCMV-LDCVWXEPSA-N. The full InChI is InChI=1S/C28H32F3N5O2/c1-15(18-7-6-8-19(24(18)29)25(30)31)32-26-21-12-23-22(11-20(21)16(2)33-34-26)28(3,4)27(37)36(23)14-17-13-35(5)9-10-38-17/h6-8,11-12,15,17,25H,9-10,13-14H2,1-5H3,(H,32,34)/t15-,17?/m1/s1.
What are the key properties of 8-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,3,5-trimethyl-1-[(4-methylmorpholin-2-yl)methyl]pyrrolo[3,2-g]phthalazin-2-one?
8-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,3,5-trimethyl-1-[(4-methylmorpholin-2-yl)methyl]pyrrolo[3,2-g]phthalazin-2-one has a molecular weight of 527.59 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,3,5-trimethyl-1-[(4-methylmorpholin-2-yl)methyl]pyrrolo[3,2-g]phthalazin-2-one is sourced from PubChem (CID 167310901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).