2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetic acid

C34H31ClFN9O4 — CID 53324819

IUPAC2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetic acid
SMILESNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCN(Cc5cnn(CC(=O)O)c5)CC4)ncc3Cl)cc1-2
InChIInChI=1S/C34H31ClFN9O4/c35-28-16-38-29(43-11-9-42(10-12-43)17-20-15-39-44(18-20)19-30(46)47)14-27(28)34(49)40-23-5-1-21-2-8-25-31(33(37)48)41-45(32(25)26(21)13-23)24-6-3-22(36)4-7-24/h1,3-7,13-16,18H,2,8-12,17,19H2,(H2,37,48)(H,40,49)(H,46,47)
InChIKeyJEWAZVAOGBULIN-UHFFFAOYSA-N
MW684.13 g/mol
LogP3.78
Rot. Bonds9

About 2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetic acid

2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetic acid (PubChem CID 53324819) has the molecular formula C34H31ClFN9O4 and a molecular weight of 684.13 g/mol. Its IUPAC name is 2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetic acid
PubChem CID53324819
Molecular FormulaC34H31ClFN9O4
Molecular Weight684.13 g/mol
Exact Mass683.22
IUPAC Name2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetic acid
SMILESNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCN(Cc5cnn(CC(=O)O)c5)CC4)ncc3Cl)cc1-2
InChIInChI=1S/C34H31ClFN9O4/c35-28-16-38-29(43-11-9-42(10-12-43)17-20-15-39-44(18-20)19-30(46)47)14-27(28)34(49)40-23-5-1-21-2-8-25-31(33(37)48)41-45(32(25)26(21)13-23)24-6-3-22(36)4-7-24/h1,3-7,13-16,18H,2,8-12,17,19H2,(H2,37,48)(H,40,49)(H,46,47)
InChIKeyJEWAZVAOGBULIN-UHFFFAOYSA-N
XLogP3.78
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.13
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetic acid (CID 53324819) is 2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetic acid is NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCN(Cc5cnn(CC(=O)O)c5)CC4)ncc3Cl)cc1-2.
What is the InChIKey of 2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetic acid?
The InChIKey is JEWAZVAOGBULIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClFN9O4/c35-28-16-38-29(43-11-9-42(10-12-43)17-20-15-39-44(18-20)19-30(46)47)14-27(28)34(49)40-23-5-1-21-2-8-25-31(33(37)48)41-45(32(25)26(21)13-23)24-6-3-22(36)4-7-24/h1,3-7,13-16,18H,2,8-12,17,19H2,(H2,37,48)(H,40,49)(H,46,47).
What are the key properties of 2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetic acid?
2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetic acid has a molecular weight of 684.13 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 53324819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).