1-[5-[5-(1,2-dimethyl-3H-pyrazol-4-yl)-4-fluoro-2,3-dihydroindole-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C22H29FN6O — CID 145091640

IUPAC1-[5-[5-(1,2-dimethyl-3H-pyrazol-4-yl)-4-fluoro-2,3-dihydroindole-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC)CCN(C(C)=O)C1)N1CCc2c1ccc(C1=CN(C)N(C)C1)c2F
InChIInChI=1S/C22H29FN6O/c1-14(30)28-9-8-19(25-2)18(13-28)22(24)29-10-7-17-20(29)6-5-16(21(17)23)15-11-26(3)27(4)12-15/h5-6,11,24-25H,7-10,12-13H2,1-4H3/b24-22+
InChIKeyNNKPKDBLMGTWMH-ZNTNEXAZSA-N
MW412.51 g/mol
LogP2.02
Rot. Bonds3

About 1-[5-[5-(1,2-dimethyl-3H-pyrazol-4-yl)-4-fluoro-2,3-dihydroindole-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[5-(1,2-dimethyl-3H-pyrazol-4-yl)-4-fluoro-2,3-dihydroindole-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 145091640) has the molecular formula C22H29FN6O and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[5-[5-(1,2-dimethyl-3H-pyrazol-4-yl)-4-fluoro-2,3-dihydroindole-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[5-(1,2-dimethyl-3H-pyrazol-4-yl)-4-fluoro-2,3-dihydroindole-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID145091640
Molecular FormulaC22H29FN6O
Molecular Weight412.51 g/mol
Exact Mass412.24
IUPAC Name1-[5-[5-(1,2-dimethyl-3H-pyrazol-4-yl)-4-fluoro-2,3-dihydroindole-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC)CCN(C(C)=O)C1)N1CCc2c1ccc(C1=CN(C)N(C)C1)c2F
InChIInChI=1S/C22H29FN6O/c1-14(30)28-9-8-19(25-2)18(13-28)22(24)29-10-7-17-20(29)6-5-16(21(17)23)15-11-26(3)27(4)12-15/h5-6,11,24-25H,7-10,12-13H2,1-4H3/b24-22+
InChIKeyNNKPKDBLMGTWMH-ZNTNEXAZSA-N
XLogP2.02
TPSA65.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[5-[[[3-[1-(4-Fluorocyclohepta-1,3,5-trien-1-yl)-2,3-dihydropyrrol-5-yl]-3-(methylamino)pentyl]-methylamino]methyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 90776249
1-[5-[5-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 173818745
1-[5-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(propylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 176982445
1-[5-(6-fluoro-3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 178985978
1-[5-(3-Fluorophenyl)-2,3-dihydroindol-1-yl]-3-(methylamino)propan-1-one
CID 121748411
5-fluoro-4-methyl-2-(1-methyl-2,3-dihydroindol-5-yl)-1H-pyrimidin-6-one
CID 136228878
1-[5-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 162618027
1-[5-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 162618045
1-[5-(1-Amino-4,5-dihydroimidazol-2-yl)-2,3-dihydroindol-1-yl]ethanone
CID 69988957
[5-(2-Tert-butylimino-1,3-dihydropyrrol-5-yl)-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 137282234
1-[1-acetyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-2,3-dihydroindole-6-carbonitrile
CID 139398751
N-[2-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]butyl]-N-ethyl-2-methylpropanamide
CID 144921334

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(1,2-dimethyl-3H-pyrazol-4-yl)-4-fluoro-2,3-dihydroindole-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[5-[5-(1,2-dimethyl-3H-pyrazol-4-yl)-4-fluoro-2,3-dihydroindole-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 145091640) is 1-[5-[5-(1,2-dimethyl-3H-pyrazol-4-yl)-4-fluoro-2,3-dihydroindole-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[5-[5-(1,2-dimethyl-3H-pyrazol-4-yl)-4-fluoro-2,3-dihydroindole-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[5-[5-(1,2-dimethyl-3H-pyrazol-4-yl)-4-fluoro-2,3-dihydroindole-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC)CCN(C(C)=O)C1)N1CCc2c1ccc(C1=CN(C)N(C)C1)c2F.
What is the InChIKey of 1-[5-[5-(1,2-dimethyl-3H-pyrazol-4-yl)-4-fluoro-2,3-dihydroindole-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is NNKPKDBLMGTWMH-ZNTNEXAZSA-N. The full InChI is InChI=1S/C22H29FN6O/c1-14(30)28-9-8-19(25-2)18(13-28)22(24)29-10-7-17-20(29)6-5-16(21(17)23)15-11-26(3)27(4)12-15/h5-6,11,24-25H,7-10,12-13H2,1-4H3/b24-22+.
What are the key properties of 1-[5-[5-(1,2-dimethyl-3H-pyrazol-4-yl)-4-fluoro-2,3-dihydroindole-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-[5-(1,2-dimethyl-3H-pyrazol-4-yl)-4-fluoro-2,3-dihydroindole-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 412.51 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-(1,2-dimethyl-3H-pyrazol-4-yl)-4-fluoro-2,3-dihydroindole-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 145091640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).