VRWRWLUXCPLJCA-UHFFFAOYSA-N

C₂₇H₂₉Cl₂FN₆O₃ — CID 86679054

About VRWRWLUXCPLJCA-UHFFFAOYSA-N

VRWRWLUXCPLJCA-UHFFFAOYSA-N (PubChem CID 86679054) has the molecular formula C₂₇H₂₉Cl₂FN₆O₃ and a molecular weight of 575.47 g/mol. Its IUPAC name is tert-butyl 4-[4-[7-[(2,6-dichloro-3-fluorophenyl)methoxymethyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: VRWRWLUXCPLJCA-UHFFFAOYSA-N
• PubChem CID: 86679054
• Molecular Formula: C₂₇H₂₉Cl₂FN₆O₃
• Molecular Weight: 575.47 g/mol
• Exact Mass: 574.17
• IUPAC Name: tert-butyl 4-[4-[7-[(2,6-dichloro-3-fluorophenyl)methoxymethyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4[nH]cc(COCc5c(Cl)ccc(F)c5Cl)c4n3)cn2)CC1
• InChI: InChI=1S/C27H29Cl2FN6O3/c1-27(2,3)39-26(37)35-8-6-18(7-9-35)36-13-16(11-33-36)22-12-32-25-24(34-22)17(10-31-25)14-38-15-19-20(28)4-5-21(30)23(19)29/h4-5,10-13,18H,6-9,14-15H2,1-3H3,(H,31,32)
• InChIKey: VRWRWLUXCPLJCA-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.47
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of VRWRWLUXCPLJCA-UHFFFAOYSA-N?

The IUPAC name of VRWRWLUXCPLJCA-UHFFFAOYSA-N (CID 86679054) is tert-butyl 4-[4-[7-[(2,6-dichloro-3-fluorophenyl)methoxymethyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for VRWRWLUXCPLJCA-UHFFFAOYSA-N?

The canonical SMILES for VRWRWLUXCPLJCA-UHFFFAOYSA-N is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4[nH]cc(COCc5c(Cl)ccc(F)c5Cl)c4n3)cn2)CC1.

What is the InChIKey of VRWRWLUXCPLJCA-UHFFFAOYSA-N?

The InChIKey is VRWRWLUXCPLJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2FN6O3/c1-27(2,3)39-26(37)35-8-6-18(7-9-35)36-13-16(11-33-36)22-12-32-25-24(34-22)17(10-31-25)14-38-15-19-20(28)4-5-21(30)23(19)29/h4-5,10-13,18H,6-9,14-15H2,1-3H3,(H,31,32).

What are the key properties of VRWRWLUXCPLJCA-UHFFFAOYSA-N?

VRWRWLUXCPLJCA-UHFFFAOYSA-N has a molecular weight of 575.47 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for VRWRWLUXCPLJCA-UHFFFAOYSA-N is sourced from PubChem (CID 86679054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 86679054 — identifiers, structure, computed properties (public domain)

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