4-(3-fluoro-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)-2-(pyrrolidin-3-ylamino)benzamide

C25H27FN4O2 — CID 123899046

IUPAC4-(3-fluoro-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)-2-(pyrrolidin-3-ylamino)benzamide
SMILESCC1(C)CC(=O)n2c(c(-c3ccc(C(N)=O)c(NC4CCNC4)c3)c3ccc(F)cc32)C1
InChIInChI=1S/C25H27FN4O2/c1-25(2)11-21-23(18-6-4-15(26)10-20(18)30(21)22(31)12-25)14-3-5-17(24(27)32)19(9-14)29-16-7-8-28-13-16/h3-6,9-10,16,28-29H,7-8,11-13H2,1-2H3,(H2,27,32)
InChIKeyPJKBCSFZJIRERJ-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.93
Rot. Bonds4

About 4-(3-fluoro-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)-2-(pyrrolidin-3-ylamino)benzamide

4-(3-fluoro-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)-2-(pyrrolidin-3-ylamino)benzamide (PubChem CID 123899046) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 4-(3-fluoro-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)-2-(pyrrolidin-3-ylamino)benzamide.

Molecular Properties

Compound Name4-(3-fluoro-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)-2-(pyrrolidin-3-ylamino)benzamide
PubChem CID123899046
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name4-(3-fluoro-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)-2-(pyrrolidin-3-ylamino)benzamide
SMILESCC1(C)CC(=O)n2c(c(-c3ccc(C(N)=O)c(NC4CCNC4)c3)c3ccc(F)cc32)C1
InChIInChI=1S/C25H27FN4O2/c1-25(2)11-21-23(18-6-4-15(26)10-20(18)30(21)22(31)12-25)14-3-5-17(24(27)32)19(9-14)29-16-7-8-28-13-16/h3-6,9-10,16,28-29H,7-8,11-13H2,1-2H3,(H2,27,32)
InChIKeyPJKBCSFZJIRERJ-UHFFFAOYSA-N
XLogP3.93
TPSA89.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-carbamoyl-5-(2-methoxy-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] 2-aminoacetate
CID 51037776
[4-[2-carbamoyl-5-(8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] N-(2-morpholin-4-ylethyl)carbamate
CID 66562098
2-[[4-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]amino]-4-(8-fluoro-3,3-dimethyl-1,1-dioxo-2,4-dihydrothiazino[2,3-a]indol-5-yl)benzamide
CID 51035482
4-[2,2-dimethyl-4-oxo-6-(trifluoromethyl)-1,3-dihydrocarbazol-9-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 154242873
[4-[2-carbamoyl-5-(3,3-diethyl-8-fluoro-1,1-dioxo-2,4-dihydrothiazino[2,3-a]indol-5-yl)anilino]cyclohexyl] N-[2-(dimethylamino)ethyl]carbamate
CID 51036116
[4-[2-carbamoyl-5-[2,3-di(ethylidene)-7,7-dimethyl-5-oxo-6,8-dihydroindolizin-1-yl]anilino]cyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123988911
[4-[2-carbamoyl-5-(8,8-diethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] N-(2-pyrrolidin-1-ylethyl)carbamate
CID 66562824
4-(2-butyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-10-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 66563220
4-methyl-2-(piperidin-4-ylamino)benzamide
CID 62308857
N-(2,5-difluorophenyl)pyrrolidin-3-amine
CID 79737094
N-(2,4-difluorophenyl)pyrrolidin-3-amine
CID 66545630
2,3-difluoro-4-(pyrrolidin-3-ylamino)benzoic acid
CID 79840405

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)-2-(pyrrolidin-3-ylamino)benzamide?
The IUPAC name of 4-(3-fluoro-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)-2-(pyrrolidin-3-ylamino)benzamide (CID 123899046) is 4-(3-fluoro-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)-2-(pyrrolidin-3-ylamino)benzamide.
What is the SMILES notation for 4-(3-fluoro-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)-2-(pyrrolidin-3-ylamino)benzamide?
The canonical SMILES for 4-(3-fluoro-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)-2-(pyrrolidin-3-ylamino)benzamide is CC1(C)CC(=O)n2c(c(-c3ccc(C(N)=O)c(NC4CCNC4)c3)c3ccc(F)cc32)C1.
What is the InChIKey of 4-(3-fluoro-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)-2-(pyrrolidin-3-ylamino)benzamide?
The InChIKey is PJKBCSFZJIRERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-25(2)11-21-23(18-6-4-15(26)10-20(18)30(21)22(31)12-25)14-3-5-17(24(27)32)19(9-14)29-16-7-8-28-13-16/h3-6,9-10,16,28-29H,7-8,11-13H2,1-2H3,(H2,27,32).
What are the key properties of 4-(3-fluoro-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)-2-(pyrrolidin-3-ylamino)benzamide?
4-(3-fluoro-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)-2-(pyrrolidin-3-ylamino)benzamide has a molecular weight of 434.52 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)-2-(pyrrolidin-3-ylamino)benzamide is sourced from PubChem (CID 123899046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).