N-[5-[5-[(2S)-2-cyanoazetidin-1-yl]-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

C24H21N7O2 — CID 170626716

IUPACN-[5-[5-[(2S)-2-cyanoazetidin-1-yl]-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
SMILESCNc1ncc(-c2nc3cc(N4CC[C@H]4C#N)ccc3o2)c2cc(NC(=O)C3CC3)ncc12
InChIInChI=1S/C24H21N7O2/c1-26-22-17-11-27-21(30-23(32)13-2-3-13)9-16(17)18(12-28-22)24-29-19-8-14(4-5-20(19)33-24)31-7-6-15(31)10-25/h4-5,8-9,11-13,15H,2-3,6-7H2,1H3,(H,26,28)(H,27,30,32)/t15-/m0/s1
InChIKeyWOPZHORSSXWXRH-HNNXBMFYSA-N
MW439.48 g/mol
LogP3.93
Rot. Bonds5

About N-[5-[5-[(2S)-2-cyanoazetidin-1-yl]-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

N-[5-[5-[(2S)-2-cyanoazetidin-1-yl]-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (PubChem CID 170626716) has the molecular formula C24H21N7O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is N-[5-[5-[(2S)-2-cyanoazetidin-1-yl]-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[5-[(2S)-2-cyanoazetidin-1-yl]-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
PubChem CID170626716
Molecular FormulaC24H21N7O2
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC NameN-[5-[5-[(2S)-2-cyanoazetidin-1-yl]-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
SMILESCNc1ncc(-c2nc3cc(N4CC[C@H]4C#N)ccc3o2)c2cc(NC(=O)C3CC3)ncc12
InChIInChI=1S/C24H21N7O2/c1-26-22-17-11-27-21(30-23(32)13-2-3-13)9-16(17)18(12-28-22)24-29-19-8-14(4-5-20(19)33-24)31-7-6-15(31)10-25/h4-5,8-9,11-13,15H,2-3,6-7H2,1H3,(H,26,28)(H,27,30,32)/t15-/m0/s1
InChIKeyWOPZHORSSXWXRH-HNNXBMFYSA-N
XLogP3.93
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(2S)-2-cyanoazetidin-1-yl]-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[5-[(2S)-2-cyanoazetidin-1-yl]-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (CID 170626716) is N-[5-[5-[(2S)-2-cyanoazetidin-1-yl]-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[5-[(2S)-2-cyanoazetidin-1-yl]-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[5-[(2S)-2-cyanoazetidin-1-yl]-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is CNc1ncc(-c2nc3cc(N4CC[C@H]4C#N)ccc3o2)c2cc(NC(=O)C3CC3)ncc12.
What is the InChIKey of N-[5-[5-[(2S)-2-cyanoazetidin-1-yl]-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
The InChIKey is WOPZHORSSXWXRH-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H21N7O2/c1-26-22-17-11-27-21(30-23(32)13-2-3-13)9-16(17)18(12-28-22)24-29-19-8-14(4-5-20(19)33-24)31-7-6-15(31)10-25/h4-5,8-9,11-13,15H,2-3,6-7H2,1H3,(H,26,28)(H,27,30,32)/t15-/m0/s1.
What are the key properties of N-[5-[5-[(2S)-2-cyanoazetidin-1-yl]-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
N-[5-[5-[(2S)-2-cyanoazetidin-1-yl]-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide has a molecular weight of 439.48 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[(2S)-2-cyanoazetidin-1-yl]-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 170626716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).