1-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2-carboxylic acid

C34H31ClFN9O4 — CID 53320356

IUPAC1-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2-carboxylic acid
SMILESCn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)C(C(=O)O)C2)cn1
InChIInChI=1S/C34H31ClFN9O4/c1-42-16-19(14-39-42)17-43-10-11-44(28(18-43)34(48)49)29-13-26(27(35)15-38-29)33(47)40-22-6-2-20-3-9-24-30(32(37)46)41-45(31(24)25(20)12-22)23-7-4-21(36)5-8-23/h2,4-8,12-16,28H,3,9-11,17-18H2,1H3,(H2,37,46)(H,40,47)(H,48,49)
InChIKeyJGNDWBJCLJKHCC-UHFFFAOYSA-N
MW684.13 g/mol
LogP3.69
Rot. Bonds8

About 1-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2-carboxylic acid

1-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2-carboxylic acid (PubChem CID 53320356) has the molecular formula C34H31ClFN9O4 and a molecular weight of 684.13 g/mol. Its IUPAC name is 1-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2-carboxylic acid
PubChem CID53320356
Molecular FormulaC34H31ClFN9O4
Molecular Weight684.13 g/mol
Exact Mass683.22
IUPAC Name1-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2-carboxylic acid
SMILESCn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)C(C(=O)O)C2)cn1
InChIInChI=1S/C34H31ClFN9O4/c1-42-16-19(14-39-42)17-43-10-11-44(28(18-43)34(48)49)29-13-26(27(35)15-38-29)33(47)40-22-6-2-20-3-9-24-30(32(37)46)41-45(31(24)25(20)12-22)23-7-4-21(36)5-8-23/h2,4-8,12-16,28H,3,9-11,17-18H2,1H3,(H2,37,46)(H,40,47)(H,48,49)
InChIKeyJGNDWBJCLJKHCC-UHFFFAOYSA-N
XLogP3.69
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.13
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2-carboxylic acid?
The IUPAC name of 1-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2-carboxylic acid (CID 53320356) is 1-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2-carboxylic acid is Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)C(C(=O)O)C2)cn1.
What is the InChIKey of 1-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2-carboxylic acid?
The InChIKey is JGNDWBJCLJKHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClFN9O4/c1-42-16-19(14-39-42)17-43-10-11-44(28(18-43)34(48)49)29-13-26(27(35)15-38-29)33(47)40-22-6-2-20-3-9-24-30(32(37)46)41-45(31(24)25(20)12-22)23-7-4-21(36)5-8-23/h2,4-8,12-16,28H,3,9-11,17-18H2,1H3,(H2,37,46)(H,40,47)(H,48,49).
What are the key properties of 1-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2-carboxylic acid?
1-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2-carboxylic acid has a molecular weight of 684.13 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 53320356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).