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

C33H31ClFN9O2 — CID 53324816

IUPAC8-[[5-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(3-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4cccc(F)c4)CC5)c(Cl)cn3)CC2)cn1
InChIInChI=1S/C33H31ClFN9O2/c1-41-18-20(16-38-41)19-42-9-11-43(12-10-42)29-15-27(28(34)17-37-29)33(46)39-23-7-5-21-6-8-25-30(32(36)45)40-44(31(25)26(21)14-23)24-4-2-3-22(35)13-24/h2-5,7,13-18H,6,8-12,19H2,1H3,(H2,36,45)(H,39,46)
InChIKeyYDDFKZTYOAIFBV-UHFFFAOYSA-N
MW640.12 g/mol
LogP4.23
Rot. Bonds7

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

8-[[5-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(3-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 53324816) has the molecular formula C33H31ClFN9O2 and a molecular weight of 640.12 g/mol. Its IUPAC name is 8-[[5-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(3-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[[5-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(3-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID53324816
Molecular FormulaC33H31ClFN9O2
Molecular Weight640.12 g/mol
Exact Mass639.23
IUPAC Name8-[[5-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(3-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4cccc(F)c4)CC5)c(Cl)cn3)CC2)cn1
InChIInChI=1S/C33H31ClFN9O2/c1-41-18-20(16-38-41)19-42-9-11-43(12-10-42)29-15-27(28(34)17-37-29)33(46)39-23-7-5-21-6-8-25-30(32(36)45)40-44(31(25)26(21)14-23)24-4-2-3-22(35)13-24/h2-5,7,13-18H,6,8-12,19H2,1H3,(H2,36,45)(H,39,46)
InChIKeyYDDFKZTYOAIFBV-UHFFFAOYSA-N
XLogP4.23
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.12
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[[5-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(3-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-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(3-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[[5-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(3-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 53324816) is 8-[[5-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(3-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[[5-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(3-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[[5-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(3-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4cccc(F)c4)CC5)c(Cl)cn3)CC2)cn1.
What is the InChIKey of 8-[[5-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(3-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is YDDFKZTYOAIFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClFN9O2/c1-41-18-20(16-38-41)19-42-9-11-43(12-10-42)29-15-27(28(34)17-37-29)33(46)39-23-7-5-21-6-8-25-30(32(36)45)40-44(31(25)26(21)14-23)24-4-2-3-22(35)13-24/h2-5,7,13-18H,6,8-12,19H2,1H3,(H2,36,45)(H,39,46).
What are the key properties of 8-[[5-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(3-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[[5-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(3-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 640.12 g/mol, XLogP of 4.23, 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-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(3-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 53324816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).