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

C34H33ClFN9O2 — CID 53318192

IUPAC8-[[5-chloro-2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCCn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIInChI=1S/C34H33ClFN9O2/c1-2-44-20-21(17-39-44)19-42-11-13-43(14-12-42)30-16-28(29(35)18-38-30)34(47)40-24-7-3-22-4-10-26-31(33(37)46)41-45(32(26)27(22)15-24)25-8-5-23(36)6-9-25/h3,5-9,15-18,20H,2,4,10-14,19H2,1H3,(H2,37,46)(H,40,47)
InChIKeyPDTASMQWNXCFCF-UHFFFAOYSA-N
MW654.15 g/mol
LogP4.72
Rot. Bonds8

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

8-[[5-chloro-2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 53318192) has the molecular formula C34H33ClFN9O2 and a molecular weight of 654.15 g/mol. Its IUPAC name is 8-[[5-chloro-2-[4-[(1-ethylpyrazol-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-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID53318192
Molecular FormulaC34H33ClFN9O2
Molecular Weight654.15 g/mol
Exact Mass653.24
IUPAC Name8-[[5-chloro-2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCCn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIInChI=1S/C34H33ClFN9O2/c1-2-44-20-21(17-39-44)19-42-11-13-43(14-12-42)30-16-28(29(35)18-38-30)34(47)40-24-7-3-22-4-10-26-31(33(37)46)41-45(32(26)27(22)15-24)25-8-5-23(36)6-9-25/h3,5-9,15-18,20H,2,4,10-14,19H2,1H3,(H2,37,46)(H,40,47)
InChIKeyPDTASMQWNXCFCF-UHFFFAOYSA-N
XLogP4.72
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.15
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[[5-chloro-2-[4-[(1-ethylpyrazol-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-[4-[(1-ethylpyrazol-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-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 53318192) is 8-[[5-chloro-2-[4-[(1-ethylpyrazol-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-[4-[(1-ethylpyrazol-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-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is CCn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1.
What is the InChIKey of 8-[[5-chloro-2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is PDTASMQWNXCFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClFN9O2/c1-2-44-20-21(17-39-44)19-42-11-13-43(14-12-42)30-16-28(29(35)18-38-30)34(47)40-24-7-3-22-4-10-26-31(33(37)46)41-45(32(26)27(22)15-24)25-8-5-23(36)6-9-25/h3,5-9,15-18,20H,2,4,10-14,19H2,1H3,(H2,37,46)(H,40,47).
What are the key properties of 8-[[5-chloro-2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[[5-chloro-2-[4-[(1-ethylpyrazol-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 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-chloro-2-[4-[(1-ethylpyrazol-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 53318192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).