(3R,3aR)-N-(3-amino-3-oxopropyl)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide

C28H23ClFN5O2 — CID 59429388

About (3R,3aR)-N-(3-amino-3-oxopropyl)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide

(3R,3aR)-N-(3-amino-3-oxopropyl)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide (PubChem CID 59429388) has the molecular formula C28H23ClFN5O2 and a molecular weight of 515.98 g/mol. Its IUPAC name is (3R,3aR)-N-(3-amino-3-oxopropyl)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide.

Molecular Properties

• Compound Name: (3R,3aR)-N-(3-amino-3-oxopropyl)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
• PubChem CID: 59429388
• Molecular Formula: C28H23ClFN5O2
• Molecular Weight: 515.98 g/mol
• Exact Mass: 515.15
• IUPAC Name: (3R,3aR)-N-(3-amino-3-oxopropyl)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
• SMILES: N#Cc1ccc(N2N=C3c4ccc(C(=O)NCCC(N)=O)cc4CC[C@@H]3[C@@H]2c2ccc(F)cc2)cc1Cl
• InChI: InChI=1S/C28H23ClFN5O2/c29-24-14-21(8-3-19(24)15-31)35-27(16-1-6-20(30)7-2-16)23-10-4-17-13-18(5-9-22(17)26(23)34-35)28(37)33-12-11-25(32)36/h1-3,5-9,13-14,23,27H,4,10-12H2,(H2,32,36)(H,33,37)/t23-,27-/m0/s1
• InChIKey: NLGCBQRRHTYGFF-HOFKKMOUSA-N
• XLogP: 4.48
• TPSA: 111.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.98
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,3aR)-N-(3-amino-3-oxopropyl)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?

The IUPAC name of (3R,3aR)-N-(3-amino-3-oxopropyl)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide (CID 59429388) is (3R,3aR)-N-(3-amino-3-oxopropyl)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide.

What is the SMILES notation for (3R,3aR)-N-(3-amino-3-oxopropyl)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?

The canonical SMILES for (3R,3aR)-N-(3-amino-3-oxopropyl)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide is N#Cc1ccc(N2N=C3c4ccc(C(=O)NCCC(N)=O)cc4CC[C@@H]3[C@@H]2c2ccc(F)cc2)cc1Cl.

What is the InChIKey of (3R,3aR)-N-(3-amino-3-oxopropyl)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?

The InChIKey is NLGCBQRRHTYGFF-HOFKKMOUSA-N. The full InChI is InChI=1S/C28H23ClFN5O2/c29-24-14-21(8-3-19(24)15-31)35-27(16-1-6-20(30)7-2-16)23-10-4-17-13-18(5-9-22(17)26(23)34-35)28(37)33-12-11-25(32)36/h1-3,5-9,13-14,23,27H,4,10-12H2,(H2,32,36)(H,33,37)/t23-,27-/m0/s1.

What are the key properties of (3R,3aR)-N-(3-amino-3-oxopropyl)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?

(3R,3aR)-N-(3-amino-3-oxopropyl)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide has a molecular weight of 515.98 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR)-N-(3-amino-3-oxopropyl)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide is sourced from PubChem (CID 59429388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).