tert-butyl (3S)-3-[4-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C26H29F2N9O3 — CID 67027066

About tert-butyl (3S)-3-[4-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl (3S)-3-[4-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 67027066) has the molecular formula C26H29F2N9O3 and a molecular weight of 553.57 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[4-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 67027066
• Molecular Formula: C26H29F2N9O3
• Molecular Weight: 553.57 g/mol
• Exact Mass: 553.24
• IUPAC Name: tert-butyl (3S)-3-[4-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: COc1ccc(-n2nnnc2-c2cc(-c3cnn([C@H]4CCCN(C(=O)OC(C)(C)C)C4)c3)cnc2N)c(F)c1F
• InChI: InChI=1S/C26H29F2N9O3/c1-26(2,3)40-25(38)35-9-5-6-17(14-35)36-13-16(12-31-36)15-10-18(23(29)30-11-15)24-32-33-34-37(24)19-7-8-20(39-4)22(28)21(19)27/h7-8,10-13,17H,5-6,9,14H2,1-4H3,(H2,29,30)/t17-/m0/s1
• InChIKey: YWXZPUFXNVMWGA-KRWDZBQOSA-N
• XLogP: 4.03
• TPSA: 139.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[4-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 67027066) is tert-butyl (3S)-3-[4-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[4-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[4-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is COc1ccc(-n2nnnc2-c2cc(-c3cnn([C@H]4CCCN(C(=O)OC(C)(C)C)C4)c3)cnc2N)c(F)c1F.

What is the InChIKey of tert-butyl (3S)-3-[4-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is YWXZPUFXNVMWGA-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H29F2N9O3/c1-26(2,3)40-25(38)35-9-5-6-17(14-35)36-13-16(12-31-36)15-10-18(23(29)30-11-15)24-32-33-34-37(24)19-7-8-20(39-4)22(28)21(19)27/h7-8,10-13,17H,5-6,9,14H2,1-4H3,(H2,29,30)/t17-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[4-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl (3S)-3-[4-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 553.57 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[4-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67027066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).