2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C34H39N9O4 — CID 68564425

About 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 68564425) has the molecular formula C34H39N9O4 and a molecular weight of 637.75 g/mol. Its IUPAC name is 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 68564425
• Molecular Formula: C34H39N9O4
• Molecular Weight: 637.75 g/mol
• Exact Mass: 637.31
• IUPAC Name: 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• SMILES: CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccncc6)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C34H39N9O4/c1-3-26(2)43-33(44)42(25-38-43)30-6-4-28(5-7-30)39-16-18-40(19-17-39)29-8-10-31(11-9-29)45-20-32-21-46-34(47-32,22-41-24-36-23-37-41)27-12-14-35-15-13-27/h4-15,23-26,32H,3,16-22H2,1-2H3/t26-,32-,34-/m1/s1
• InChIKey: JVDXZJZYRYQHHV-MPUVIPRMSA-N
• XLogP: 3.67
• TPSA: 117.59 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.75
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 68564425) is 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccncc6)O5)cc4)CC3)cc2)c1=O.

What is the InChIKey of 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The InChIKey is JVDXZJZYRYQHHV-MPUVIPRMSA-N. The full InChI is InChI=1S/C34H39N9O4/c1-3-26(2)43-33(44)42(25-38-43)30-6-4-28(5-7-30)39-16-18-40(19-17-39)29-8-10-31(11-9-29)45-20-32-21-46-34(47-32,22-41-24-36-23-37-41)27-12-14-35-15-13-27/h4-15,23-26,32H,3,16-22H2,1-2H3/t26-,32-,34-/m1/s1.

What are the key properties of 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 637.75 g/mol, XLogP of 3.67, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 68564425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).