trans-(1S,2S)-N-[8-amino-6-(2,6-dichlorophenyl)-2,7-naphthyridin-3-yl]-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]cyclopropane-1-carboxamide

C25H25Cl2N7O2 — CID 135344836

About trans-(1S,2S)-N-[8-amino-6-(2,6-dichlorophenyl)-2,7-naphthyridin-3-yl]-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]cyclopropane-1-carboxamide

trans-(1S,2S)-N-[8-amino-6-(2,6-dichlorophenyl)-2,7-naphthyridin-3-yl]-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]cyclopropane-1-carboxamide (PubChem CID 135344836) has the molecular formula C25H25Cl2N7O2 and a molecular weight of 526.43 g/mol. Its IUPAC name is trans-(1S,2S)-N-[8-amino-6-(2,6-dichlorophenyl)-2,7-naphthyridin-3-yl]-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[8-amino-6-(2,6-dichlorophenyl)-2,7-naphthyridin-3-yl]-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 135344836
• Molecular Formula: C25H25Cl2N7O2
• Molecular Weight: 526.43 g/mol
• Exact Mass: 525.14
• IUPAC Name: trans-(1S,2S)-N-[8-amino-6-(2,6-dichlorophenyl)-2,7-naphthyridin-3-yl]-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]cyclopropane-1-carboxamide
• SMILES: NCCOCCn1cc([C@H]2C[C@@H]2C(=O)Nc2cc3cc(-c4c(Cl)cccc4Cl)nc(N)c3cn2)cn1
• InChI: InChI=1S/C25H25Cl2N7O2/c26-19-2-1-3-20(27)23(19)21-8-14-9-22(30-12-18(14)24(29)32-21)33-25(35)17-10-16(17)15-11-31-34(13-15)5-7-36-6-4-28/h1-3,8-9,11-13,16-17H,4-7,10,28H2,(H2,29,32)(H,30,33,35)/t16-,17+/m1/s1
• InChIKey: UFWXYIHXZWRINO-SJORKVTESA-N
• XLogP: 4.10
• TPSA: 133.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.43
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[8-amino-6-(2,6-dichlorophenyl)-2,7-naphthyridin-3-yl]-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-[8-amino-6-(2,6-dichlorophenyl)-2,7-naphthyridin-3-yl]-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]cyclopropane-1-carboxamide (CID 135344836) is trans-(1S,2S)-N-[8-amino-6-(2,6-dichlorophenyl)-2,7-naphthyridin-3-yl]-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-[8-amino-6-(2,6-dichlorophenyl)-2,7-naphthyridin-3-yl]-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-[8-amino-6-(2,6-dichlorophenyl)-2,7-naphthyridin-3-yl]-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]cyclopropane-1-carboxamide is NCCOCCn1cc([C@H]2C[C@@H]2C(=O)Nc2cc3cc(-c4c(Cl)cccc4Cl)nc(N)c3cn2)cn1.

What is the InChIKey of trans-(1S,2S)-N-[8-amino-6-(2,6-dichlorophenyl)-2,7-naphthyridin-3-yl]-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]cyclopropane-1-carboxamide?

The InChIKey is UFWXYIHXZWRINO-SJORKVTESA-N. The full InChI is InChI=1S/C25H25Cl2N7O2/c26-19-2-1-3-20(27)23(19)21-8-14-9-22(30-12-18(14)24(29)32-21)33-25(35)17-10-16(17)15-11-31-34(13-15)5-7-36-6-4-28/h1-3,8-9,11-13,16-17H,4-7,10,28H2,(H2,29,32)(H,30,33,35)/t16-,17+/m1/s1.

What are the key properties of trans-(1S,2S)-N-[8-amino-6-(2,6-dichlorophenyl)-2,7-naphthyridin-3-yl]-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]cyclopropane-1-carboxamide?

trans-(1S,2S)-N-[8-amino-6-(2,6-dichlorophenyl)-2,7-naphthyridin-3-yl]-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]cyclopropane-1-carboxamide has a molecular weight of 526.43 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[8-amino-6-(2,6-dichlorophenyl)-2,7-naphthyridin-3-yl]-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 135344836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).