N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]indazol-5-yl]acetamide

C28H26F2N10O2 — CID 167408045

About N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]indazol-5-yl]acetamide

N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]indazol-5-yl]acetamide (PubChem CID 167408045) has the molecular formula C28H26F2N10O2 and a molecular weight of 572.58 g/mol. Its IUPAC name is N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]indazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]indazol-5-yl]acetamide
• PubChem CID: 167408045
• Molecular Formula: C28H26F2N10O2
• Molecular Weight: 572.58 g/mol
• Exact Mass: 572.22
• IUPAC Name: N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]indazol-5-yl]acetamide
• SMILES: CC(=O)Nc1ccc2nn(-c3ccnc(C(=O)N4CCN([C@@H](c5ccccc5)c5nnn(C(F)F)n5)CC4)c3)cc2c1
• InChI: InChI=1S/C28H26F2N10O2/c1-18(41)32-21-7-8-23-20(15-21)17-39(34-23)22-9-10-31-24(16-22)27(42)38-13-11-37(12-14-38)25(19-5-3-2-4-6-19)26-33-36-40(35-26)28(29)30/h2-10,15-17,25,28H,11-14H2,1H3,(H,32,41)/t25-/m0/s1
• InChIKey: SBISTBHENLJLNQ-VWLOTQADSA-N
• XLogP: 3.31
• TPSA: 126.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]indazol-5-yl]acetamide?

The IUPAC name of N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]indazol-5-yl]acetamide (CID 167408045) is N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]indazol-5-yl]acetamide.

What is the SMILES notation for N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]indazol-5-yl]acetamide?

The canonical SMILES for N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]indazol-5-yl]acetamide is CC(=O)Nc1ccc2nn(-c3ccnc(C(=O)N4CCN([C@@H](c5ccccc5)c5nnn(C(F)F)n5)CC4)c3)cc2c1.

What is the InChIKey of N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]indazol-5-yl]acetamide?

The InChIKey is SBISTBHENLJLNQ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H26F2N10O2/c1-18(41)32-21-7-8-23-20(15-21)17-39(34-23)22-9-10-31-24(16-22)27(42)38-13-11-37(12-14-38)25(19-5-3-2-4-6-19)26-33-36-40(35-26)28(29)30/h2-10,15-17,25,28H,11-14H2,1H3,(H,32,41)/t25-/m0/s1.

What are the key properties of N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]indazol-5-yl]acetamide?

N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]indazol-5-yl]acetamide has a molecular weight of 572.58 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]indazol-5-yl]acetamide is sourced from PubChem (CID 167408045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).