6-fluoro-1,2-dimethyl-7-[methyl-[(3S)-1-oxaldehydoylpyrrolidin-3-yl]amino]-3H-indene-4-carboxamide

C19H22FN3O3 — CID 159103268

IUPAC6-fluoro-1,2-dimethyl-7-[methyl-[(3S)-1-oxaldehydoylpyrrolidin-3-yl]amino]-3H-indene-4-carboxamide
SMILESCC1=C(C)c2c(c(C(N)=O)cc(F)c2N(C)[C@H]2CCN(C(=O)C=O)C2)C1
InChIInChI=1S/C19H22FN3O3/c1-10-6-13-14(19(21)26)7-15(20)18(17(13)11(10)2)22(3)12-4-5-23(8-12)16(25)9-24/h7,9,12H,4-6,8H2,1-3H3,(H2,21,26)/t12-/m0/s1
InChIKeyKDOAVFXDBDIEHV-LBPRGKRZSA-N
MW359.40 g/mol
LogP1.51
Rot. Bonds4

About 6-fluoro-1,2-dimethyl-7-[methyl-[(3S)-1-oxaldehydoylpyrrolidin-3-yl]amino]-3H-indene-4-carboxamide

6-fluoro-1,2-dimethyl-7-[methyl-[(3S)-1-oxaldehydoylpyrrolidin-3-yl]amino]-3H-indene-4-carboxamide (PubChem CID 159103268) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is 6-fluoro-1,2-dimethyl-7-[methyl-[(3S)-1-oxaldehydoylpyrrolidin-3-yl]amino]-3H-indene-4-carboxamide.

Molecular Properties

Compound Name6-fluoro-1,2-dimethyl-7-[methyl-[(3S)-1-oxaldehydoylpyrrolidin-3-yl]amino]-3H-indene-4-carboxamide
PubChem CID159103268
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name6-fluoro-1,2-dimethyl-7-[methyl-[(3S)-1-oxaldehydoylpyrrolidin-3-yl]amino]-3H-indene-4-carboxamide
SMILESCC1=C(C)c2c(c(C(N)=O)cc(F)c2N(C)[C@H]2CCN(C(=O)C=O)C2)C1
InChIInChI=1S/C19H22FN3O3/c1-10-6-13-14(19(21)26)7-15(20)18(17(13)11(10)2)22(3)12-4-5-23(8-12)16(25)9-24/h7,9,12H,4-6,8H2,1-3H3,(H2,21,26)/t12-/m0/s1
InChIKeyKDOAVFXDBDIEHV-LBPRGKRZSA-N
XLogP1.51
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-7-[methyl-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-3H-indene-4-carboxamide
CID 147536973
5-fluoro-2,3-dimethyl-4-[methyl-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-indole-7-carboxamide
CID 121294067
7-[(3S)-3-[but-2-ynoyl(ethyl)amino]piperidin-1-yl]-6-fluoro-1,2-dimethyl-3H-indene-4-carboxamide
CID 158025825
6-fluoro-1-methyl-7-(1-prop-2-enoylpyrrolidin-3-yl)-2-(trifluoromethyl)-3H-indene-4-carboxamide
CID 152987796
7-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-1,2-dimethyl-3H-indene-4-carboxamide
CID 147779324
(3-amino-5-fluoro-4-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63166231
6-fluoro-1-methyl-7-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)-2-(trifluoromethyl)-3H-indene-4-carboxamide
CID 147330951
3,5-difluoro-N'-hydroxy-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide
CID 81286510
4-[cycloheptyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286544
1,2-dimethyl-7-[(1-prop-2-ynoylpiperidin-3-yl)amino]-3H-indene-4-carboxamide
CID 149302688
[3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 55159465
4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide
CID 81286738

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1,2-dimethyl-7-[methyl-[(3S)-1-oxaldehydoylpyrrolidin-3-yl]amino]-3H-indene-4-carboxamide?
The IUPAC name of 6-fluoro-1,2-dimethyl-7-[methyl-[(3S)-1-oxaldehydoylpyrrolidin-3-yl]amino]-3H-indene-4-carboxamide (CID 159103268) is 6-fluoro-1,2-dimethyl-7-[methyl-[(3S)-1-oxaldehydoylpyrrolidin-3-yl]amino]-3H-indene-4-carboxamide.
What is the SMILES notation for 6-fluoro-1,2-dimethyl-7-[methyl-[(3S)-1-oxaldehydoylpyrrolidin-3-yl]amino]-3H-indene-4-carboxamide?
The canonical SMILES for 6-fluoro-1,2-dimethyl-7-[methyl-[(3S)-1-oxaldehydoylpyrrolidin-3-yl]amino]-3H-indene-4-carboxamide is CC1=C(C)c2c(c(C(N)=O)cc(F)c2N(C)[C@H]2CCN(C(=O)C=O)C2)C1.
What is the InChIKey of 6-fluoro-1,2-dimethyl-7-[methyl-[(3S)-1-oxaldehydoylpyrrolidin-3-yl]amino]-3H-indene-4-carboxamide?
The InChIKey is KDOAVFXDBDIEHV-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-10-6-13-14(19(21)26)7-15(20)18(17(13)11(10)2)22(3)12-4-5-23(8-12)16(25)9-24/h7,9,12H,4-6,8H2,1-3H3,(H2,21,26)/t12-/m0/s1.
What are the key properties of 6-fluoro-1,2-dimethyl-7-[methyl-[(3S)-1-oxaldehydoylpyrrolidin-3-yl]amino]-3H-indene-4-carboxamide?
6-fluoro-1,2-dimethyl-7-[methyl-[(3S)-1-oxaldehydoylpyrrolidin-3-yl]amino]-3H-indene-4-carboxamide has a molecular weight of 359.40 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1,2-dimethyl-7-[methyl-[(3S)-1-oxaldehydoylpyrrolidin-3-yl]amino]-3H-indene-4-carboxamide is sourced from PubChem (CID 159103268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).