trans-(1S,2S)-N-[8-amino-6-(2-chloro-5-cyanophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C23H18ClN7O — CID 139468794

About trans-(1S,2S)-N-[8-amino-6-(2-chloro-5-cyanophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[8-amino-6-(2-chloro-5-cyanophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 139468794) has the molecular formula C23H18ClN7O and a molecular weight of 443.90 g/mol. Its IUPAC name is trans-(1S,2S)-N-[8-amino-6-(2-chloro-5-cyanophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[8-amino-6-(2-chloro-5-cyanophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
• PubChem CID: 139468794
• Molecular Formula: C23H18ClN7O
• Molecular Weight: 443.90 g/mol
• Exact Mass: 443.13
• IUPAC Name: trans-(1S,2S)-N-[8-amino-6-(2-chloro-5-cyanophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
• SMILES: Cn1cc([C@H]2C[C@@H]2C(=O)Nc2cc3cc(-c4cc(C#N)ccc4Cl)nc(N)c3cn2)cn1
• InChI: InChI=1S/C23H18ClN7O/c1-31-11-14(9-28-31)15-7-16(15)23(32)30-21-6-13-5-20(29-22(26)18(13)10-27-21)17-4-12(8-25)2-3-19(17)24/h2-6,9-11,15-16H,7H2,1H3,(H2,26,29)(H,27,30,32)/t15-,16+/m1/s1
• InChIKey: SKOZDSCRVDGTIK-CVEARBPZSA-N
• XLogP: 3.88
• TPSA: 122.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.90
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[8-amino-6-(2-chloro-5-cyanophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-[8-amino-6-(2-chloro-5-cyanophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 139468794) is trans-(1S,2S)-N-[8-amino-6-(2-chloro-5-cyanophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-[8-amino-6-(2-chloro-5-cyanophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-[8-amino-6-(2-chloro-5-cyanophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cn1cc([C@H]2C[C@@H]2C(=O)Nc2cc3cc(-c4cc(C#N)ccc4Cl)nc(N)c3cn2)cn1.

What is the InChIKey of trans-(1S,2S)-N-[8-amino-6-(2-chloro-5-cyanophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The InChIKey is SKOZDSCRVDGTIK-CVEARBPZSA-N. The full InChI is InChI=1S/C23H18ClN7O/c1-31-11-14(9-28-31)15-7-16(15)23(32)30-21-6-13-5-20(29-22(26)18(13)10-27-21)17-4-12(8-25)2-3-19(17)24/h2-6,9-11,15-16H,7H2,1H3,(H2,26,29)(H,27,30,32)/t15-,16+/m1/s1.

What are the key properties of trans-(1S,2S)-N-[8-amino-6-(2-chloro-5-cyanophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

trans-(1S,2S)-N-[8-amino-6-(2-chloro-5-cyanophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 443.90 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[8-amino-6-(2-chloro-5-cyanophenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 139468794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).