8-[[5-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

C29H29ClFN7O2 — CID 22291687

IUPAC8-[[5-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCN(C)CCN(C)c1cc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(F)cc2)CC3)c(Cl)cn1
InChIInChI=1S/C29H29ClFN7O2/c1-36(2)12-13-37(3)25-15-23(24(30)16-33-25)29(40)34-19-8-4-17-5-11-21-26(28(32)39)35-38(27(21)22(17)14-19)20-9-6-18(31)7-10-20/h4,6-10,14-16H,5,11-13H2,1-3H3,(H2,32,39)(H,34,40)
InChIKeyHQFYKMUTSNMYSN-UHFFFAOYSA-N
MW562.05 g/mol
LogP4.17
Rot. Bonds8

About 8-[[5-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

8-[[5-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291687) has the molecular formula C29H29ClFN7O2 and a molecular weight of 562.05 g/mol. Its IUPAC name is 8-[[5-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[[5-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID22291687
Molecular FormulaC29H29ClFN7O2
Molecular Weight562.05 g/mol
Exact Mass561.21
IUPAC Name8-[[5-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCN(C)CCN(C)c1cc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(F)cc2)CC3)c(Cl)cn1
InChIInChI=1S/C29H29ClFN7O2/c1-36(2)12-13-37(3)25-15-23(24(30)16-33-25)29(40)34-19-8-4-17-5-11-21-26(28(32)39)35-38(27(21)22(17)14-19)20-9-6-18(31)7-10-20/h4,6-10,14-16H,5,11-13H2,1-3H3,(H2,32,39)(H,34,40)
InChIKeyHQFYKMUTSNMYSN-UHFFFAOYSA-N
XLogP4.17
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.05
LogP ≤ 54.17
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-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[[5-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291687) is 8-[[5-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[[5-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[[5-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is CN(C)CCN(C)c1cc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(F)cc2)CC3)c(Cl)cn1.
What is the InChIKey of 8-[[5-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is HQFYKMUTSNMYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN7O2/c1-36(2)12-13-37(3)25-15-23(24(30)16-33-25)29(40)34-19-8-4-17-5-11-21-26(28(32)39)35-38(27(21)22(17)14-19)20-9-6-18(31)7-10-20/h4,6-10,14-16H,5,11-13H2,1-3H3,(H2,32,39)(H,34,40).
What are the key properties of 8-[[5-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[[5-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 562.05 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).