8-[(5-chloro-2-morpholin-4-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

C28H24ClFN6O3 — CID 22291566

IUPAC8-[(5-chloro-2-morpholin-4-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCOCC4)ncc3Cl)cc1-2
InChIInChI=1S/C28H24ClFN6O3/c29-23-15-32-24(35-9-11-39-12-10-35)14-22(23)28(38)33-18-5-1-16-2-8-20-25(27(31)37)34-36(26(20)21(16)13-18)19-6-3-17(30)4-7-19/h1,3-7,13-15H,2,8-12H2,(H2,31,37)(H,33,38)
InChIKeyDTWYFFWJAKQNDI-UHFFFAOYSA-N
MW546.99 g/mol
LogP4.01
Rot. Bonds5

About 8-[(5-chloro-2-morpholin-4-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

8-[(5-chloro-2-morpholin-4-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291566) has the molecular formula C28H24ClFN6O3 and a molecular weight of 546.99 g/mol. Its IUPAC name is 8-[(5-chloro-2-morpholin-4-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[(5-chloro-2-morpholin-4-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID22291566
Molecular FormulaC28H24ClFN6O3
Molecular Weight546.99 g/mol
Exact Mass546.16
IUPAC Name8-[(5-chloro-2-morpholin-4-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCOCC4)ncc3Cl)cc1-2
InChIInChI=1S/C28H24ClFN6O3/c29-23-15-32-24(35-9-11-39-12-10-35)14-22(23)28(38)33-18-5-1-16-2-8-20-25(27(31)37)34-36(26(20)21(16)13-18)19-6-3-17(30)4-7-19/h1,3-7,13-15H,2,8-12H2,(H2,31,37)(H,33,38)
InChIKeyDTWYFFWJAKQNDI-UHFFFAOYSA-N
XLogP4.01
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.99
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(5-chloro-2-morpholin-4-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[(5-chloro-2-morpholin-4-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291566) is 8-[(5-chloro-2-morpholin-4-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[(5-chloro-2-morpholin-4-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[(5-chloro-2-morpholin-4-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCOCC4)ncc3Cl)cc1-2.
What is the InChIKey of 8-[(5-chloro-2-morpholin-4-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is DTWYFFWJAKQNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN6O3/c29-23-15-32-24(35-9-11-39-12-10-35)14-22(23)28(38)33-18-5-1-16-2-8-20-25(27(31)37)34-36(26(20)21(16)13-18)19-6-3-17(30)4-7-19/h1,3-7,13-15H,2,8-12H2,(H2,31,37)(H,33,38).
What are the key properties of 8-[(5-chloro-2-morpholin-4-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[(5-chloro-2-morpholin-4-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 546.99 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-chloro-2-morpholin-4-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).