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

C28H25ClFN7O2 — CID 22291691

IUPAC8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCNCC4)ncc3Cl)cc1-2
InChIInChI=1S/C28H25ClFN7O2/c29-23-15-33-24(36-11-9-32-10-12-36)14-22(23)28(39)34-18-5-1-16-2-8-20-25(27(31)38)35-37(26(20)21(16)13-18)19-6-3-17(30)4-7-19/h1,3-7,13-15,32H,2,8-12H2,(H2,31,38)(H,34,39)
InChIKeyMARKXAKRVUKAOV-UHFFFAOYSA-N
MW546.01 g/mol
LogP3.59
Rot. Bonds5

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

8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291691) has the molecular formula C28H25ClFN7O2 and a molecular weight of 546.01 g/mol. Its IUPAC name is 8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID22291691
Molecular FormulaC28H25ClFN7O2
Molecular Weight546.01 g/mol
Exact Mass545.17
IUPAC Name8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCNCC4)ncc3Cl)cc1-2
InChIInChI=1S/C28H25ClFN7O2/c29-23-15-33-24(36-11-9-32-10-12-36)14-22(23)28(39)34-18-5-1-16-2-8-20-25(27(31)38)35-37(26(20)21(16)13-18)19-6-3-17(30)4-7-19/h1,3-7,13-15,32H,2,8-12H2,(H2,31,38)(H,34,39)
InChIKeyMARKXAKRVUKAOV-UHFFFAOYSA-N
XLogP3.59
TPSA118.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.01
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291691) is 8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[(5-chloro-2-piperazin-1-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(N4CCNCC4)ncc3Cl)cc1-2.
What is the InChIKey of 8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is MARKXAKRVUKAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN7O2/c29-23-15-33-24(36-11-9-32-10-12-36)14-22(23)28(39)34-18-5-1-16-2-8-20-25(27(31)38)35-37(26(20)21(16)13-18)19-6-3-17(30)4-7-19/h1,3-7,13-15,32H,2,8-12H2,(H2,31,38)(H,34,39).
What are the key properties of 8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 546.01 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-chloro-2-piperazin-1-ylpyridine-4-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).