(2S)-2-fluoro-N-[2-[2-[4-[(R)-phenyl-[2-(trideuteriomethyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide

C30H28FN9O3 — CID 167408075

About (2S)-2-fluoro-N-[2-[2-[4-[(R)-phenyl-[2-(trideuteriomethyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide

(2S)-2-fluoro-N-[2-[2-[4-[(R)-phenyl-[2-(trideuteriomethyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide (PubChem CID 167408075) has the molecular formula C30H28FN9O3 and a molecular weight of 584.63 g/mol. Its IUPAC name is (2S)-2-fluoro-N-[2-[2-[4-[(R)-phenyl-[2-(trideuteriomethyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-fluoro-N-[2-[2-[4-[(R)-phenyl-[2-(trideuteriomethyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide
• PubChem CID: 167408075
• Molecular Formula: C30H28FN9O3
• Molecular Weight: 584.63 g/mol
• Exact Mass: 584.25
• IUPAC Name: (2S)-2-fluoro-N-[2-[2-[4-[(R)-phenyl-[2-(trideuteriomethyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide
• SMILES: [2H]C([2H])([2H])n1nnc([C@@H](c2ccccc2)N2CCN(C(=O)c3cc(-c4nc5cc(NC(=O)C6C[C@@H]6F)ccc5o4)ccn3)CC2)n1
• InChI: InChI=1S/C30H28FN9O3/c1-38-36-27(35-37-38)26(18-5-3-2-4-6-18)39-11-13-40(14-12-39)30(42)24-15-19(9-10-32-24)29-34-23-16-20(7-8-25(23)43-29)33-28(41)21-17-22(21)31/h2-10,15-16,21-22,26H,11-14,17H2,1H3,(H,33,41)/t21?,22-,26+/m0/s1/i1D3
• InChIKey: BOMQKYSKSDJGOW-CVFFFVDJSA-N
• XLogP: 3.26
• TPSA: 135.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.63
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-N-[2-[2-[4-[(R)-phenyl-[2-(trideuteriomethyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide?

The IUPAC name of (2S)-2-fluoro-N-[2-[2-[4-[(R)-phenyl-[2-(trideuteriomethyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide (CID 167408075) is (2S)-2-fluoro-N-[2-[2-[4-[(R)-phenyl-[2-(trideuteriomethyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for (2S)-2-fluoro-N-[2-[2-[4-[(R)-phenyl-[2-(trideuteriomethyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide?

The canonical SMILES for (2S)-2-fluoro-N-[2-[2-[4-[(R)-phenyl-[2-(trideuteriomethyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide is [2H]C([2H])([2H])n1nnc([C@@H](c2ccccc2)N2CCN(C(=O)c3cc(-c4nc5cc(NC(=O)C6C[C@@H]6F)ccc5o4)ccn3)CC2)n1.

What is the InChIKey of (2S)-2-fluoro-N-[2-[2-[4-[(R)-phenyl-[2-(trideuteriomethyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide?

The InChIKey is BOMQKYSKSDJGOW-CVFFFVDJSA-N. The full InChI is InChI=1S/C30H28FN9O3/c1-38-36-27(35-37-38)26(18-5-3-2-4-6-18)39-11-13-40(14-12-39)30(42)24-15-19(9-10-32-24)29-34-23-16-20(7-8-25(23)43-29)33-28(41)21-17-22(21)31/h2-10,15-16,21-22,26H,11-14,17H2,1H3,(H,33,41)/t21?,22-,26+/m0/s1/i1D3.

What are the key properties of (2S)-2-fluoro-N-[2-[2-[4-[(R)-phenyl-[2-(trideuteriomethyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide?

(2S)-2-fluoro-N-[2-[2-[4-[(R)-phenyl-[2-(trideuteriomethyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide has a molecular weight of 584.63 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-fluoro-N-[2-[2-[4-[(R)-phenyl-[2-(trideuteriomethyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 167408075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).