5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

C28H38F2N8O — CID 155802818

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)C3NNC4CCC(c5cncc(CN6CCC(F)(F)C6)c5)CC43)cn2)CC1
InChIInChI=1S/C28H38F2N8O/c1-36-8-10-38(11-9-36)25-5-3-22(16-32-25)33-27(39)26-23-13-20(2-4-24(23)34-35-26)21-12-19(14-31-15-21)17-37-7-6-28(29,30)18-37/h3,5,12,14-16,20,23-24,26,34-35H,2,4,6-11,13,17-18H2,1H3,(H,33,39)
InChIKeyLUXVSAYYWFXMIS-UHFFFAOYSA-N
MW540.66 g/mol
LogP2.44
Rot. Bonds6

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 155802818) has the molecular formula C28H38F2N8O and a molecular weight of 540.66 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID155802818
Molecular FormulaC28H38F2N8O
Molecular Weight540.66 g/mol
Exact Mass540.31
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)C3NNC4CCC(c5cncc(CN6CCC(F)(F)C6)c5)CC43)cn2)CC1
InChIInChI=1S/C28H38F2N8O/c1-36-8-10-38(11-9-36)25-5-3-22(16-32-25)33-27(39)26-23-13-20(2-4-24(23)34-35-26)21-12-19(14-31-15-21)17-37-7-6-28(29,30)18-37/h3,5,12,14-16,20,23-24,26,34-35H,2,4,6-11,13,17-18H2,1H3,(H,33,39)
InChIKeyLUXVSAYYWFXMIS-UHFFFAOYSA-N
XLogP2.44
TPSA88.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide with MolForge

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Related Compounds

N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11387595
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-methyl-2-oxoazepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11225752
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11375693
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-N-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-1H-indazole-3-carboxamide
CID 89450403
4-[4-[6-(5-fluoro-3-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 138487938
5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 155802860
6-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 155802863
6-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 156600452
N-{(3R,6S)-6-(2,3-difluorophenyl)-1-[2-(dimethylamino)ethyl]-2-oxoazepan-3-yl}-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 23656922
7-(6-piperazin-1-yl-3-pyridinyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
CID 78103027
7-(2-pyrrolidin-1-yl-3-pyridinyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
CID 78103618
7-(2-piperazin-1-yl-4-pyridinyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
CID 78103964

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 155802818) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is CN1CCN(c2ccc(NC(=O)C3NNC4CCC(c5cncc(CN6CCC(F)(F)C6)c5)CC43)cn2)CC1.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is LUXVSAYYWFXMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2N8O/c1-36-8-10-38(11-9-36)25-5-3-22(16-32-25)33-27(39)26-23-13-20(2-4-24(23)34-35-26)21-12-19(14-31-15-21)17-37-7-6-28(29,30)18-37/h3,5,12,14-16,20,23-24,26,34-35H,2,4,6-11,13,17-18H2,1H3,(H,33,39).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 540.66 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 155802818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).