2-[[2-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]acetyl]amino]acetic acid

C29H23ClFN5O4 — CID 59429358

IUPAC2-[[2-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]acetyl]amino]acetic acid
SMILESN#Cc1ccc(N2N=C3c4ccc(C(=O)NCC(=O)NCC(=O)O)cc4CC[C@@H]3[C@@H]2c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C29H23ClFN5O4/c30-24-12-21(8-3-19(24)13-32)36-28(16-1-6-20(31)7-2-16)23-10-4-17-11-18(5-9-22(17)27(23)35-36)29(40)34-14-25(37)33-15-26(38)39/h1-3,5-9,11-12,23,28H,4,10,14-15H2,(H,33,37)(H,34,40)(H,38,39)/t23-,28-/m0/s1
InChIKeyNDEQFGXHQQWBJF-FIPFOOKPSA-N
MW559.99 g/mol
LogP3.81
Rot. Bonds7

About 2-[[2-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]acetyl]amino]acetic acid

2-[[2-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]acetyl]amino]acetic acid (PubChem CID 59429358) has the molecular formula C29H23ClFN5O4 and a molecular weight of 559.99 g/mol. Its IUPAC name is 2-[[2-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]acetyl]amino]acetic acid
PubChem CID59429358
Molecular FormulaC29H23ClFN5O4
Molecular Weight559.99 g/mol
Exact Mass559.14
IUPAC Name2-[[2-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]acetyl]amino]acetic acid
SMILESN#Cc1ccc(N2N=C3c4ccc(C(=O)NCC(=O)NCC(=O)O)cc4CC[C@@H]3[C@@H]2c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C29H23ClFN5O4/c30-24-12-21(8-3-19(24)13-32)36-28(16-1-6-20(31)7-2-16)23-10-4-17-11-18(5-9-22(17)27(23)35-36)29(40)34-14-25(37)33-15-26(38)39/h1-3,5-9,11-12,23,28H,4,10,14-15H2,(H,33,37)(H,34,40)(H,38,39)/t23-,28-/m0/s1
InChIKeyNDEQFGXHQQWBJF-FIPFOOKPSA-N
XLogP3.81
TPSA134.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.99
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]acetyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]acetyl]amino]acetic acid (CID 59429358) is 2-[[2-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]acetyl]amino]acetic acid is N#Cc1ccc(N2N=C3c4ccc(C(=O)NCC(=O)NCC(=O)O)cc4CC[C@@H]3[C@@H]2c2ccc(F)cc2)cc1Cl.
What is the InChIKey of 2-[[2-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]acetyl]amino]acetic acid?
The InChIKey is NDEQFGXHQQWBJF-FIPFOOKPSA-N. The full InChI is InChI=1S/C29H23ClFN5O4/c30-24-12-21(8-3-19(24)13-32)36-28(16-1-6-20(31)7-2-16)23-10-4-17-11-18(5-9-22(17)27(23)35-36)29(40)34-14-25(37)33-15-26(38)39/h1-3,5-9,11-12,23,28H,4,10,14-15H2,(H,33,37)(H,34,40)(H,38,39)/t23-,28-/m0/s1.
What are the key properties of 2-[[2-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]acetyl]amino]acetic acid has a molecular weight of 559.99 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 59429358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).