FICXKOWEISXPCS-AHCQMBGYSA-N

C₂₈H₃₇F₅N₆O — CID 146380084

About FICXKOWEISXPCS-AHCQMBGYSA-N

FICXKOWEISXPCS-AHCQMBGYSA-N (PubChem CID 146380084) has the molecular formula C₂₈H₃₇F₅N₆O and a molecular weight of 568.64 g/mol. Its IUPAC name is 2-fluoro-3-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: FICXKOWEISXPCS-AHCQMBGYSA-N
• PubChem CID: 146380084
• Molecular Formula: C₂₈H₃₇F₅N₆O
• Molecular Weight: 568.64 g/mol
• Exact Mass: 568.29
• IUPAC Name: 2-fluoro-3-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline
• SMILES: Cc1cc(N)c(F)c(C2Cc3nc(OC[C@@H]4C[C@@H](F)CN4C)nc(N4CCNC[C@@H]4C)c3CC2C)c1C(F)(F)F
• InChI: InChI=1S/C28H37F5N6O/c1-14-7-20-22(10-19(14)23-24(28(31,32)33)15(2)8-21(34)25(23)30)36-27(40-13-18-9-17(29)12-38(18)4)37-26(20)39-6-5-35-11-16(39)3/h8,14,16-19,35H,5-7,9-13,34H2,1-4H3/t14?,16-,17+,18-,19?/m0/s1
• InChIKey: FICXKOWEISXPCS-AHCQMBGYSA-N
• XLogP: 4.26
• TPSA: 79.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.64
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of FICXKOWEISXPCS-AHCQMBGYSA-N?

The IUPAC name of FICXKOWEISXPCS-AHCQMBGYSA-N (CID 146380084) is 2-fluoro-3-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]-5-methyl-4-(trifluoromethyl)aniline.

What is the SMILES notation for FICXKOWEISXPCS-AHCQMBGYSA-N?

The canonical SMILES for FICXKOWEISXPCS-AHCQMBGYSA-N is Cc1cc(N)c(F)c(C2Cc3nc(OC[C@@H]4C[C@@H](F)CN4C)nc(N4CCNC[C@@H]4C)c3CC2C)c1C(F)(F)F.

What is the InChIKey of FICXKOWEISXPCS-AHCQMBGYSA-N?

The InChIKey is FICXKOWEISXPCS-AHCQMBGYSA-N. The full InChI is InChI=1S/C28H37F5N6O/c1-14-7-20-22(10-19(14)23-24(28(31,32)33)15(2)8-21(34)25(23)30)36-27(40-13-18-9-17(29)12-38(18)4)37-26(20)39-6-5-35-11-16(39)3/h8,14,16-19,35H,5-7,9-13,34H2,1-4H3/t14?,16-,17+,18-,19?/m0/s1.

What are the key properties of FICXKOWEISXPCS-AHCQMBGYSA-N?

FICXKOWEISXPCS-AHCQMBGYSA-N has a molecular weight of 568.64 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for FICXKOWEISXPCS-AHCQMBGYSA-N is sourced from PubChem (CID 146380084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146380084 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.