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

C34H33ClFN9O2 — CID 53316873

IUPAC8-[[5-chloro-2-[3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCC1CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CCN1Cc1cnn(C)c1
InChIInChI=1S/C34H33ClFN9O2/c1-20-17-44(12-11-43(20)19-21-15-39-42(2)18-21)30-14-28(29(35)16-38-30)34(47)40-24-7-3-22-4-10-26-31(33(37)46)41-45(32(26)27(22)13-24)25-8-5-23(36)6-9-25/h3,5-9,13-16,18,20H,4,10-12,17,19H2,1-2H3,(H2,37,46)(H,40,47)
InChIKeyRGKGYCJQMZSRIW-UHFFFAOYSA-N
MW654.15 g/mol
LogP4.62
Rot. Bonds7

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

8-[[5-chloro-2-[3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 53316873) has the molecular formula C34H33ClFN9O2 and a molecular weight of 654.15 g/mol. Its IUPAC name is 8-[[5-chloro-2-[3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[[5-chloro-2-[3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID53316873
Molecular FormulaC34H33ClFN9O2
Molecular Weight654.15 g/mol
Exact Mass653.24
IUPAC Name8-[[5-chloro-2-[3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCC1CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CCN1Cc1cnn(C)c1
InChIInChI=1S/C34H33ClFN9O2/c1-20-17-44(12-11-43(20)19-21-15-39-42(2)18-21)30-14-28(29(35)16-38-30)34(47)40-24-7-3-22-4-10-26-31(33(37)46)41-45(32(26)27(22)13-24)25-8-5-23(36)6-9-25/h3,5-9,13-16,18,20H,4,10-12,17,19H2,1-2H3,(H2,37,46)(H,40,47)
InChIKeyRGKGYCJQMZSRIW-UHFFFAOYSA-N
XLogP4.62
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.15
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[[5-chloro-2-[3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[5-chloro-2-[3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[[5-chloro-2-[3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 53316873) is 8-[[5-chloro-2-[3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[[5-chloro-2-[3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[[5-chloro-2-[3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is CC1CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CCN1Cc1cnn(C)c1.
What is the InChIKey of 8-[[5-chloro-2-[3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is RGKGYCJQMZSRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClFN9O2/c1-20-17-44(12-11-43(20)19-21-15-39-42(2)18-21)30-14-28(29(35)16-38-30)34(47)40-24-7-3-22-4-10-26-31(33(37)46)41-45(32(26)27(22)13-24)25-8-5-23(36)6-9-25/h3,5-9,13-16,18,20H,4,10-12,17,19H2,1-2H3,(H2,37,46)(H,40,47).
What are the key properties of 8-[[5-chloro-2-[3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[[5-chloro-2-[3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 654.15 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-chloro-2-[3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 53316873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).