2-[1-[4-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carbonyl]amino]-2-pyridinyl]-4,4-difluoropyrrolidin-3-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1,1a-dihydrocyclopropa[b]quinoline-7-carboxamide

C55H51F6N13O2 — CID 144929082

IUPAC2-[1-[4-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carbonyl]amino]-2-pyridinyl]-4,4-difluoropyrrolidin-3-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1,1a-dihydrocyclopropa[b]quinoline-7-carboxamide
SMILESCN(C)Cc1cncc(-c2ccc3c(c2)C(C(=O)Nc2ccnc(N4CCC(F)(F)C4)c2)=C2CC2N3C2CN(c3cc(NC(=O)c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)ccn3)CC2(F)F)c1
InChIInChI=1S/C55H51F6N13O2/c1-70(2)26-32-15-36(24-62-22-32)35-4-6-44-41(18-35)49(51(75)66-38-7-11-64-47(19-38)72-14-10-54(58,59)30-72)42-21-45(42)74(44)46-28-73(31-55(46,60)61)48-20-39(8-12-65-48)67-52(76)50-40-17-34(3-5-43(40)68-69-50)37-16-33(23-63-25-37)27-71-13-9-53(56,57)29-71/h3-8,11-12,15-20,22-25,45-46H,9-10,13-14,21,26-31H2,1-2H3,(H,68,69)(H,64,66,75)(H,65,67,76)
InChIKeyQSTKFBGIHLEYQA-UHFFFAOYSA-N
MW1040.09 g/mol
LogP8.99
Rot. Bonds13

About 2-[1-[4-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carbonyl]amino]-2-pyridinyl]-4,4-difluoropyrrolidin-3-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1,1a-dihydrocyclopropa[b]quinoline-7-carboxamide

2-[1-[4-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carbonyl]amino]-2-pyridinyl]-4,4-difluoropyrrolidin-3-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1,1a-dihydrocyclopropa[b]quinoline-7-carboxamide (PubChem CID 144929082) has the molecular formula C55H51F6N13O2 and a molecular weight of 1040.09 g/mol. Its IUPAC name is 2-[1-[4-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carbonyl]amino]-2-pyridinyl]-4,4-difluoropyrrolidin-3-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1,1a-dihydrocyclopropa[b]quinoline-7-carboxamide.

Molecular Properties

Compound Name2-[1-[4-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carbonyl]amino]-2-pyridinyl]-4,4-difluoropyrrolidin-3-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1,1a-dihydrocyclopropa[b]quinoline-7-carboxamide
PubChem CID144929082
Molecular FormulaC55H51F6N13O2
Molecular Weight1040.09 g/mol
Exact Mass1039.42
IUPAC Name2-[1-[4-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carbonyl]amino]-2-pyridinyl]-4,4-difluoropyrrolidin-3-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1,1a-dihydrocyclopropa[b]quinoline-7-carboxamide
SMILESCN(C)Cc1cncc(-c2ccc3c(c2)C(C(=O)Nc2ccnc(N4CCC(F)(F)C4)c2)=C2CC2N3C2CN(c3cc(NC(=O)c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)ccn3)CC2(F)F)c1
InChIInChI=1S/C55H51F6N13O2/c1-70(2)26-32-15-36(24-62-22-32)35-4-6-44-41(18-35)49(51(75)66-38-7-11-64-47(19-38)72-14-10-54(58,59)30-72)42-21-45(42)74(44)46-28-73(31-55(46,60)61)48-20-39(8-12-65-48)67-52(76)50-40-17-34(3-5-43(40)68-69-50)37-16-33(23-63-25-37)27-71-13-9-53(56,57)29-71/h3-8,11-12,15-20,22-25,45-46H,9-10,13-14,21,26-31H2,1-2H3,(H,68,69)(H,64,66,75)(H,65,67,76)
InChIKeyQSTKFBGIHLEYQA-UHFFFAOYSA-N
XLogP8.99
TPSA154.64 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.09
LogP ≤ 58.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[1-[4-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carbonyl]amino]-2-pyridinyl]-4,4-difluoropyrrolidin-3-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1,1a-dihydrocyclopropa[b]quinoline-7-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 156013389
N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-pyridin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 156014376
5-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89442389
N-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89444825
N-(2-amino-5-pyrimidinyl)-5-[5-(1-piperidinylmethyl)-3-pyridinyl]-1H-Indazole-3-carboxamide
CID 89444844
5-[5-(1-piperidinylmethyl)-3-pyridinyl]-N-2-pyrazinyl-1H-Indazole-3-carboxamide
CID 89444885
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
5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
CID 89450963
N-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89451222
5-[5-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118381143
N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118381226
6-fluoro-N-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide
CID 154654845

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carbonyl]amino]-2-pyridinyl]-4,4-difluoropyrrolidin-3-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1,1a-dihydrocyclopropa[b]quinoline-7-carboxamide?
The IUPAC name of 2-[1-[4-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carbonyl]amino]-2-pyridinyl]-4,4-difluoropyrrolidin-3-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1,1a-dihydrocyclopropa[b]quinoline-7-carboxamide (CID 144929082) is 2-[1-[4-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carbonyl]amino]-2-pyridinyl]-4,4-difluoropyrrolidin-3-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1,1a-dihydrocyclopropa[b]quinoline-7-carboxamide.
What is the SMILES notation for 2-[1-[4-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carbonyl]amino]-2-pyridinyl]-4,4-difluoropyrrolidin-3-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1,1a-dihydrocyclopropa[b]quinoline-7-carboxamide?
The canonical SMILES for 2-[1-[4-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carbonyl]amino]-2-pyridinyl]-4,4-difluoropyrrolidin-3-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1,1a-dihydrocyclopropa[b]quinoline-7-carboxamide is CN(C)Cc1cncc(-c2ccc3c(c2)C(C(=O)Nc2ccnc(N4CCC(F)(F)C4)c2)=C2CC2N3C2CN(c3cc(NC(=O)c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)ccn3)CC2(F)F)c1.
What is the InChIKey of 2-[1-[4-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carbonyl]amino]-2-pyridinyl]-4,4-difluoropyrrolidin-3-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1,1a-dihydrocyclopropa[b]quinoline-7-carboxamide?
The InChIKey is QSTKFBGIHLEYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51F6N13O2/c1-70(2)26-32-15-36(24-62-22-32)35-4-6-44-41(18-35)49(51(75)66-38-7-11-64-47(19-38)72-14-10-54(58,59)30-72)42-21-45(42)74(44)46-28-73(31-55(46,60)61)48-20-39(8-12-65-48)67-52(76)50-40-17-34(3-5-43(40)68-69-50)37-16-33(23-63-25-37)27-71-13-9-53(56,57)29-71/h3-8,11-12,15-20,22-25,45-46H,9-10,13-14,21,26-31H2,1-2H3,(H,68,69)(H,64,66,75)(H,65,67,76).
What are the key properties of 2-[1-[4-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carbonyl]amino]-2-pyridinyl]-4,4-difluoropyrrolidin-3-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1,1a-dihydrocyclopropa[b]quinoline-7-carboxamide?
2-[1-[4-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carbonyl]amino]-2-pyridinyl]-4,4-difluoropyrrolidin-3-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1,1a-dihydrocyclopropa[b]quinoline-7-carboxamide has a molecular weight of 1040.09 g/mol, XLogP of 8.99, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carbonyl]amino]-2-pyridinyl]-4,4-difluoropyrrolidin-3-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1,1a-dihydrocyclopropa[b]quinoline-7-carboxamide is sourced from PubChem (CID 144929082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).